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Merge pull request #11 from akohlmey/pod-updates

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ML-POD updates
This commit is contained in:
Ngoc-Cuong Nguyen
2022-12-01 23:34:31 -05:00
committed by GitHub
parent e79ae87957 5b42b607d9
commit 539f5b2fcb
18 changed files with 1702 additions and 1169 deletions
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4
doc/src/fitpod_command.rst
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@ -99,6 +99,10 @@ above):
- pod
- STRING
- a basename string added to the output files
* - precision_for_pod_coefficients
- 8
- INT
- number of digits after the decimal points for numbers in the coefficient file
All keywords except *species* have default values. If a keyword is not
set in the input file, its default value is used. The next table

2
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,6 +1,6 @@
POD_coefficients: 32
-4.44242
4.10218
4.10219
-2.36987
-3.92184
0.83796

726
examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -753.4412087 -754.220443 0.01217553583 7.734608745 8.398670477 0.1147177498
2 64 -752.99206 -753.865255 0.01364367198 8.845831288 9.134430545 0.1288756422
3 64 -753.3230789 -754.0221 0.01092220423 8.320493889 9.017261102 0.1155421192
4 64 -753.5972757 -754.279613 0.01066151981 7.709417667 8.381725092 0.1058659745
5 64 -753.0554721 -753.777209 0.01127713914 8.898275628 9.478314477 0.1191609044
6 64 -753.3515905 -754.048643 0.01089144587 7.808950562 8.465317938 0.112814223
7 64 -753.6515992 -754.317603 0.01040630951 7.441773665 8.127690491 0.1024025638
8 64 -753.3305668 -753.969161 0.009978034202 8.524333378 9.425464952 0.1066300005
9 64 -753.3982699 -754.141988 0.01162059606 8.165654673 8.821346913 0.114164187
1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501
2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643
3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197
4 64 -753.5972757 -754.279613 0.01066151964 7.709417685 8.381725092 0.1058659753
5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049
6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237
7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645
8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011
9 64 -753.3982699 -754.141988 0.01162059587 8.165654685 8.821346913 0.1141641875
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.72742 -631.019667 0.01310653758 15.42892813 16.625876 0.2648110113
11 54 -632.2725892 -631.719595 0.01024063299 14.517882 15.58666626 0.2236637
12 54 -631.9431698 -631.386255 0.0103132362 15.21539051 15.92378883 0.2259171688
13 54 -633.0728554 -632.575826 0.009204247517 13.38472948 14.55977162 0.2050161943
14 54 -630.8933737 -630.450212 0.008206698187 16.5539163 16.96340726 0.2366453144
15 54 -632.0739208 -631.669379 0.007491515368 15.23887639 16.05757315 0.2280333829
16 54 -632.8030856 -632.431277 0.006885343529 14.21127986 14.69810718 0.2026063601
17 54 -631.6814096 -630.960068 0.01335817744 14.70924476 15.99073148 0.2283605144
18 54 -625.0410284 -623.378198 0.03079315631 23.3922442 24.67640432 0.3504654117
10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012
11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006
12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686
13 54 -633.0728554 -632.575826 0.009204247811 13.38472946 14.55977162 0.2050161952
14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149
15 54 -632.0739208 -631.669379 0.007491515673 15.23887638 16.05757315 0.2280333831
16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598
17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143
18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9696753 -555.899463 0.001462755209 6.079460739 6.084617063 0.07083484602
20 48 -555.9506355 -555.922478 0.0005866147534 6.281121222 6.297071211 0.09285822043
21 48 -555.8344979 -555.800269 0.0007131011572 6.153574449 6.021098636 0.08137696887
22 48 -556.2639568 -556.196151 0.001412620438 5.066504182 5.127955094 0.08649299677
23 48 -555.6269121 -555.488929 0.00287464767 6.848109847 7.050223459 0.08116202327
24 48 -556.1089332 -556.027926 0.001687649392 5.662035844 5.611881174 0.07953916351
25 48 -556.0580873 -555.968399 0.001868505772 5.879931336 5.979217189 0.07470196871
26 48 -556.0083267 -556.047132 0.000808444053 5.752828612 5.544452585 0.08224848509
27 48 -555.82441 -555.747848 0.00159504071 6.367423657 6.47892568 0.09497869872
19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607
20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038
21 48 -555.8344979 -555.800269 0.0007131011841 6.153574445 6.021098636 0.08137696888
22 48 -556.2639568 -556.196151 0.001412620461 5.066504178 5.127955094 0.08649299664
23 48 -555.6269121 -555.488929 0.002874647697 6.848109842 7.050223459 0.08116202322
24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916327
25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196866
26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502
27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68353253 -23.689367 0.002917237244 0.0006486347531 0.0006222748589 7.696560739e-06
29 2 -23.68281295 -23.689888 0.003537526514 0.0006442481335 0.0006166052222 7.353613519e-06
30 2 -23.68293438 -23.689996 0.003530809952 0.0009115876431 0.0008810425642 1.183334574e-05
31 2 -23.68108003 -23.690957 0.004938485559 1.044193546e-06 0 4.166083009e-07
32 2 -23.67919793 -23.690521 0.005661535786 0.0006261455715 0.0005982273815 7.573310033e-06
33 2 -23.67785535 -23.69038 0.006262326326 0.0006219476541 0.0005925723585 8.098703409e-06
34 2 -23.68415292 -23.689202 0.002524538238 0.0006520193218 0.0006279363025 7.128171287e-06
35 2 -23.68169552 -23.690482 0.004393238391 0.0009021557263 0.0008640138888 1.329061313e-05
36 2 -23.68301023 -23.689902 0.003445886206 0.0006432418943 0.0006152154094 8.58946378e-06
37 2 -23.68063814 -23.690563 0.004962429873 0.0006318669834 0.0006038725031 7.46372697e-06
38 2 -23.68337588 -23.690207 0.003415557953 0.001118071502 0.00107369735 1.811741296e-05
39 2 -23.68369233 -23.689285 0.002796334246 0.0009215683928 0.000890013483 1.127366028e-05
40 2 -23.68344234 -23.689768 0.003162828653 0.001120158205 0.001080249045 1.630224186e-05
41 2 -23.68224173 -23.68968 0.00371913605 0.0009070521512 0.0008680034562 1.339908763e-05
42 2 -23.68259685 -23.690074 0.003738573609 0.00143649564 0.001373818765 2.432187621e-05
43 2 -23.68469428 -23.688108 0.001706858505 0.0006587619152 0.0006336134468 7.932733983e-06
44 2 -23.68405177 -23.689241 0.002594615219 0.0009223784497 0.0008880101351 1.189350116e-05
45 2 -23.68384626 -23.68952 0.002836868989 0.000918125223 0.0008860011287 1.116431539e-05
46 2 -23.68524763 -23.686278 0.0005151851001 0.0006668258327 0.0006406777661 8.585622984e-06
47 2 -23.67629396 -23.690097 0.006901518532 0.0008737523831 0.0008410160522 1.125104936e-05
48 2 -23.67835169 -23.690811 0.006229654552 0.0008814028125 0.0008500070588 1.103963433e-05
49 2 -23.67981574 -23.690266 0.005225130956 0.001091936389 0.001044322747 1.9447063e-05
50 2 -23.68209703 -23.690597 0.004249983177 0.001105769275 0.001050833003 2.242828188e-05
51 2 -23.68050418 -23.690673 0.005084408211 0.0006311725263 0.0006038907186 7.858577689e-06
52 2 -23.68185505 -23.690551 0.004347972969 0.000902281392 0.0008590064028 1.486707608e-05
53 2 -23.68191508 -23.690693 0.00438895842 0.0009013677782 0.0008590110593 1.516503254e-05
54 2 -23.68097184 -23.69021 0.004619081934 0.0009000307858 0.0008730051546 9.670733172e-06
55 2 -23.68426495 -23.688943 0.002339025284 0.0009232115967 0.0008800306813 1.619629605e-05
56 2 -23.67842316 -23.690136 0.005856419373 0.0006239138249 0.000593996633 8.394193533e-06
57 2 -23.6849427 -23.687444 0.001250651339 0.0009347957753 0.000903059245 1.290489543e-05
58 2 -23.6836322 -23.689801 0.003084401812 0.0009160470304 0.0008740011442 1.424271309e-05
59 2 -23.6814842 -23.690408 0.004461900355 8.690218968e-07 0 3.245696994e-07
60 2 -23.68115817 -23.690362 0.004601914869 0.0006345480978 0.0006067503605 9.377221918e-06
61 2 -23.67229452 -23.688881 0.008293240356 0.0008566684406 0.0008250054545 1.108928735e-05
62 2 -23.6791352 -23.690515 0.005689901896 0.001534883497 0.001475779794 2.124695976e-05
63 2 -23.67786743 -23.690551 0.006341785864 0.0006228264145 0.0005996599036 7.295416727e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.000646975582 0.0006194384554 7.530154781e-06
65 2 -23.6834063 -23.68986 0.003226849903 0.0009142334939 0.0008860124153 1.052672504e-05
66 2 -23.68377813 -23.689288 0.002754934415 0.001452294121 0.001396479144 1.702826828e-05
67 2 -23.67700773 -23.690457 0.006724637264 0.000618719664 0.0005939831647 7.080762947e-06
68 2 -23.67552804 -23.689792 0.007131981652 0.0008698720999 0.0008340587509 1.418233134e-05
69 2 -23.67583966 -23.690006 0.007083167821 0.0006146073808 0.0005897694465 8.07065752e-06
70 2 -23.6777397 -23.690571 0.006415648077 0.0006207500927 0.0005939781141 7.401996586e-06
71 2 -23.68270064 -23.690213 0.003756180635 0.001112284017 0.001084315452 1.1421372e-05
72 2 -23.67870666 -23.690617 0.005955171401 0.0006250314541 0.0006024682564 6.623275824e-06
73 2 -23.68231586 -23.689761 0.00372256922 0.0009095463318 0.0008790688255 1.222939702e-05
74 2 -23.67673328 -23.69027 0.006768359774 7.188705023e-07 0 2.129270751e-07
75 2 -23.68164707 -23.690599 0.004475963312 0.0006376044829 0.0006137752031 6.574310148e-06
76 2 -23.67997815 -23.69061 0.005315923492 9.698202093e-07 0 3.958704545e-07
77 2 -23.68008634 -23.690603 0.005258328376 0.000892348933 0.0008590331775 1.256831379e-05
78 2 -23.68488966 -23.687908 0.001509171003 0.0009340324034 0.0009010105438 1.204104842e-05
79 2 -23.6795094 -23.690688 0.005589298991 0.000889082846 0.0008470064935 1.41962658e-05
80 2 -23.68316126 -23.689988 0.003413372446 0.0006451612228 0.0006194465272 7.422528588e-06
81 2 -23.68321956 -23.689613 0.003196718892 0.0009128995935 0.0008740732235 1.539555539e-05
82 2 -23.68181374 -23.690678 0.004432127628 0.0006373963009 0.0006123757017 7.454253339e-06
83 2 -23.68196226 -23.69017 0.004103870279 0.0009041773846 0.0008750051428 9.854119875e-06
84 2 -23.68483517 -23.687892 0.001528413829 0.001142179929 0.001112070142 1.229243056e-05
85 2 -23.68271169 -23.690132 0.003710155474 0.000908529167 0.000868018433 1.499996485e-05
86 2 -23.68018066 -23.690843 0.005331170632 0.000630500947 0.0006081134763 5.908815778e-06
87 2 -23.67957976 -23.690598 0.005509118747 0.001259431768 0.001217674833 1.243374739e-05
88 2 -23.67869549 -23.690656 0.005980257042 0.000625193979 0.0006024765556 7.130239332e-06
89 2 -23.67884961 -23.690254 0.005702197099 0.001084797449 0.001043496047 1.686623408e-05
90 2 -23.67961701 -23.690694 0.005538492792 0.0006273834425 0.0006010740387 8.134278815e-06
91 2 -23.68202458 -23.690097 0.004036211342 0.0009041492454 0.0008730234819 1.169617381e-05
92 2 -23.68476212 -23.688402 0.001819942175 0.0006575509656 0.000632180354 7.746949997e-06
93 2 -23.68425036 -23.688669 0.002209320279 0.001133553123 0.001092474256 1.67703342e-05
94 2 -23.68017683 -23.690538 0.005180583156 0.000892339272 0.0008610145179 1.053989898e-05
95 2 -23.68290142 -23.689722 0.003410287956 0.000646559704 0.0006251287867 7.275875078e-06
96 2 -23.6789537 -23.690581 0.005813649783 7.452601411e-07 0 2.355432858e-07
97 2 -23.6840847 -23.688755 0.002335150438 0.000651972308 0.0006251143895 8.25078818e-06
98 2 -23.67367881 -23.689312 0.007816596219 0.0008618264367 0.0008290597083 1.323477655e-05
99 2 -23.68489152 -23.687388 0.001248238981 0.001145929446 0.001120237475 1.049029384e-05
100 2 -23.68174648 -23.690664 0.004458761555 0.0006367386058 0.0006109402589 6.270984409e-06
101 2 -23.67450636 -23.68941 0.007451817558 0.0006119997092 0.0005883553348 7.71580016e-06
102 2 -23.68321442 -23.690035 0.003410290652 0.0009128748927 0.0008810062429 1.106310243e-05
103 2 -23.67584952 -23.690015 0.007082738511 0.0008706222254 0.0008450195264 9.898495979e-06
104 2 -23.67856154 -23.690752 0.006095232123 0.0006245583969 0.0005996415596 7.033875253e-06
105 2 -23.68297614 -23.689825 0.003424429445 0.0009134966078 0.0008800215906 1.1478925e-05
106 2 -23.67876135 -23.690562 0.005900322782 0.0008849512175 0.0008560011682 1.005528719e-05
107 2 -23.67874342 -23.690622 0.00593928864 0.0008835043776 0.0008390017878 1.530603202e-05
108 2 -23.6843441 -23.688764 0.002209950685 0.0009250850131 0.0008910185183 1.254407085e-05
109 2 -23.68340608 -23.690011 0.003302460745 0.0006464901245 0.0006194287691 7.216590337e-06
110 2 -23.68476306 -23.687696 0.001466471296 0.001143422036 0.001087589996 2.279977205e-05
111 2 -23.67977853 -23.691019 0.005620235248 0.0008888761894 0.0008540035129 1.177973313e-05
112 2 -23.68440001 -23.689025 0.002312496028 6.7239491e-07 0 2.648676666e-07
113 2 -23.68208689 -23.689952 0.003932553149 7.386834001e-07 0 2.881506534e-07
114 2 -23.67935439 -23.69061 0.005627806461 0.0008872685216 0.0008580011655 1.019979929e-05
115 2 -23.68099138 -23.690595 0.004801812344 0.0008956193377 0.0008680069124 9.843192134e-06
116 2 -23.67743565 -23.690231 0.006397673897 0.0006194343638 0.0005925892338 8.542917218e-06
117 2 -23.67809541 -23.690469 0.006186797025 0.0008802359768 0.0008500294113 1.182654425e-05
118 2 -23.68279142 -23.690482 0.003845288635 0.0009078436152 0.0008740102974 1.22560011e-05
119 2 -23.67443144 -23.689613 0.00759077871 0.0008650318726 0.0008320192305 1.235389897e-05
120 2 -23.68501591 -23.687426 0.001205043696 0.001145633568 0.00109577735 2.036946221e-05
121 2 -23.68302307 -23.689562 0.003269464303 0.0006474095535 0.0006265237426 6.532536085e-06
122 2 -23.68134549 -23.6904 0.004527256796 4.272990734e-07 0 1.732352801e-07
123 2 -23.67843015 -23.690561 0.006065426596 0.000623506932 0.0005982273815 6.816496643e-06
124 2 -23.67292129 -23.689107 0.008092853887 0.0008589766348 0.0008180073349 1.439377162e-05
125 2 -23.68123551 -23.690145 0.004454742582 0.0009009679948 0.0008740766557 1.132072217e-05
126 2 -23.67777646 -23.690482 0.006352769261 0.0006215821085 0.0005939983165 8.362048748e-06
127 2 -23.68318209 -23.689864 0.003340952881 0.0009142894491 0.0008860124153 1.044271451e-05
28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06
29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06
30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05
31 2 -23.68108003 -23.690957 0.004938485589 1.044193546e-06 0 4.166083011e-07
32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06
33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06
34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171198e-06
35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05
36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06
37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06
38 2 -23.68337588 -23.690207 0.003415557958 0.001118071502 0.00107369735 1.811741272e-05
39 2 -23.68369233 -23.689285 0.00279633424 0.0009215683923 0.000890013483 1.127366011e-05
40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05
41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05
42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05
43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733886e-06
44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05
45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05
46 2 -23.68524763 -23.686278 0.0005151850612 0.0006668258323 0.0006406777661 8.585622872e-06
47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05
48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05
49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05
50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828166e-05
51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06
52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05
53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05
54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06
55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05
56 2 -23.67842316 -23.690136 0.00585641942 0.0006239138245 0.000593996633 8.394193459e-06
57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05
58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05
59 2 -23.6814842 -23.690408 0.00446190038 8.690218922e-07 0 3.245696982e-07
60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221837e-06
61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05
62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.12469595e-05
63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06
64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06
65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05
66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.7028268e-05
67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762894e-06
68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05
69 2 -23.67583966 -23.690006 0.007083167889 0.0006146073806 0.0005897694465 8.070657469e-06
70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06
71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05
72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275773e-06
73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05
74 2 -23.67673328 -23.69027 0.006768359835 7.188704984e-07 0 2.129270719e-07
75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06
76 2 -23.67997815 -23.69061 0.00531592353 9.698202065e-07 0 3.958704534e-07
77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05
78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05
79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05
80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528504e-06
81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05
82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253264e-06
83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119735e-06
84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05
85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05
86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.908815719e-06
87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05
88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.130239281e-06
89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05
90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06
91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05
92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.746949898e-06
93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05
94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05
95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875005e-06
96 2 -23.6789537 -23.690581 0.005813649829 7.452601434e-07 0 2.355432866e-07
97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.250788079e-06
98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05
99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05
100 2 -23.68174648 -23.690664 0.004458761579 0.0006367386055 0.0006109402589 6.270984334e-06
101 2 -23.67450636 -23.68941 0.007451817634 0.0006119997091 0.0005883553348 7.715800123e-06
102 2 -23.68321442 -23.690035 0.003410290658 0.0009128748923 0.0008810062429 1.106310227e-05
103 2 -23.67584952 -23.690015 0.007082738579 0.0008706222251 0.0008450195264 9.898495893e-06
104 2 -23.67856154 -23.690752 0.006095232174 0.0006245583967 0.0005996415596 7.0338752e-06
105 2 -23.68297614 -23.689825 0.00342442945 0.0009134966073 0.0008800215906 1.147892484e-05
106 2 -23.67876135 -23.690562 0.00590032283 0.0008849512172 0.0008560011682 1.005528708e-05
107 2 -23.67874342 -23.690622 0.005939288687 0.0008835043772 0.0008390017878 1.530603189e-05
108 2 -23.6843441 -23.688764 0.002209950671 0.0009250850126 0.0008910185183 1.254407066e-05
109 2 -23.68340608 -23.690011 0.003302460748 0.0006464901241 0.0006194287691 7.216590251e-06
110 2 -23.68476306 -23.687696 0.001466471271 0.001143422035 0.001087589996 2.279977174e-05
111 2 -23.67977853 -23.691019 0.005620235289 0.000888876189 0.0008540035129 1.1779733e-05
112 2 -23.68440001 -23.689025 0.002312496017 6.723949117e-07 0 2.64867667e-07
113 2 -23.68208689 -23.689952 0.003932553163 7.386834034e-07 0 2.881506548e-07
114 2 -23.67935439 -23.69061 0.005627806505 0.0008872685213 0.0008580011655 1.019979918e-05
115 2 -23.68099138 -23.690595 0.004801812376 0.0008956193373 0.0008680069124 9.843191999e-06
116 2 -23.67743565 -23.690231 0.006397673953 0.0006194343635 0.0005925892338 8.542917156e-06
117 2 -23.67809541 -23.690469 0.006186797078 0.0008802359765 0.0008500294113 1.182654414e-05
118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05
119 2 -23.67443144 -23.689613 0.007590778784 0.0008650318724 0.0008320192305 1.23538989e-05
120 2 -23.68501591 -23.687426 0.001205043668 0.001145633567 0.00109577735 2.03694619e-05
121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536014e-06
122 2 -23.68134549 -23.6904 0.004527256823 4.272990719e-07 0 1.732352794e-07
123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06
124 2 -23.67292129 -23.689107 0.008092853971 0.0008589766346 0.0008180073349 1.439377155e-05
125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05
126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06
127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.449456 -46.437936 0.0028800006 0.0007088173411 0.001265949446 0.0001573706237
129 4 -46.45317307 -46.438504 0.003667267822 0.0007210982271 0.001492549497 0.0002032393689
130 4 -46.44686167 -46.436378 0.002620918508 0.0004870837364 0.000810592376 0.0001107544174
131 4 -46.45357979 -46.441551 0.003007196304 0.0008634182083 0.001283675193 0.0001231453923
132 4 -46.42409677 -46.416957 0.001784942265 0.0007481922048 0.001186145859 0.0001205918888
133 4 -46.45078882 -46.440495 0.002573455902 0.0007289008664 0.001212440514 0.0001119490188
134 4 -46.4501363 -46.437972 0.003041076128 0.001116532121 0.002358226452 0.0003166808785
135 4 -46.46241981 -46.44586 0.004139951315 0.001077737685 0.002033949852 0.0002702964029
136 4 -46.44743429 -46.435744 0.002922571381 0.0008383971704 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637782 0.0007039962505 0.001160049999 0.0001096430564
138 4 -46.43645451 -46.42629 0.00254112744 0.0004839683447 0.0005297018029 1.480491548e-05
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849363 0.001818421568 0.0002395191551
140 4 -46.4513559 -46.439002 0.003088474477 0.0009806750896 0.001416973535 0.0001142710905
141 4 -46.44224357 -46.432438 0.002451392248 0.0008958100849 0.001010469198 5.862303986e-05
142 4 -46.41846427 -46.412654 0.001452568748 0.001104791419 0.001801959766 0.0001900084119
143 4 -46.45594552 -46.443231 0.003178629146 0.0006959928753 0.001691590967 0.0002104366362
144 4 -46.44141177 -46.431513 0.002474692094 0.001149659366 0.001680544852 0.0001329997142
145 4 -46.44458344 -46.435608 0.00224385941 0.0007110215058 0.0009593039143 5.831382676e-05
146 4 -46.45129649 -46.437689 0.00340187168 0.0007271142681 0.001217708504 0.0001414871106
147 4 -46.43755262 -46.428447 0.002276404443 0.0008708378539 0.002060081552 0.000308203375
148 4 -46.44295113 -46.432255 0.002674031857 0.0005315813723 0.0006274201144 5.596270336e-05
149 4 -46.45482154 -46.442315 0.003126635326 0.0008653689358 0.002424436842 0.0004107290697
150 4 -46.44918467 -46.436613 0.003142918297 0.0004839663128 0.0005321240457 3.890880542e-05
151 4 -46.44094809 -46.430825 0.00253077215 0.0007559646219 0.001399987143 0.0001669802692
152 4 -46.44335614 -46.43312 0.002559035567 0.0004859700307 0.0007272771136 6.315695516e-05
153 4 -46.44518607 -46.434347 0.002709767109 0.0007148497765 0.001284451634 0.0001580665908
154 4 -46.43969219 -46.430573 0.002279798306 0.0007287517869 0.001315746176 0.0001423729777
155 4 -46.46201856 -46.445665 0.004088390872 0.0008369246148 0.00180789159 0.0002715757069
156 4 -46.44738266 -46.435898 0.002871166189 0.0007118215866 0.001869300939 0.0002650888185
157 4 -46.45279209 -46.442107 0.002671271626 0.0005099355533 0.0006020930161 3.155335514e-05
158 4 -46.44687446 -46.434432 0.003110615699 0.0008364031701 0.001092982159 9.484366009e-05
159 4 -46.45033825 -46.436308 0.003507562512 0.0009954281347 0.001839150891 0.0002479613645
160 4 -46.43248168 -46.423938 0.002135919912 0.0007772193821 0.001463463016 0.0001986681075
161 4 -46.43702199 -46.428115 0.00222674795 0.0005418219916 0.0008584497656 9.28386345e-05
162 4 -46.43553597 -46.4269 0.00215899272 0.00100846741 0.001845719914 0.0002445596206
163 4 -46.43191737 -46.421142 0.002693841331 0.0009169914248 0.001309150106 9.335100201e-05
164 4 -46.44107961 -46.432233 0.002211651313 0.000694467091 0.0007253109678 2.446203903e-05
165 4 -46.44097784 -46.429408 0.002892459625 0.0007189999721 0.001068327665 9.331287591e-05
166 4 -46.45970672 -46.445145 0.003640430619 0.0008323398869 0.001776038288 0.0002417780137
167 4 -46.44583143 -46.435868 0.002490857612 0.001007239471 0.002376074704 0.0003893124417
168 4 -46.4515773 -46.439663 0.002978574605 0.0004764710522 0.001119403413 0.0001156692402
169 4 -46.43612447 -46.428287 0.001959366388 0.00103689126 0.001277000392 6.942055914e-05
170 4 -46.4323966 -46.424584 0.001953149764 0.0005497544075 0.0008032957114 5.852282026e-05
171 4 -46.41884421 -46.413045 0.001449803182 0.0009011718855 0.001248322074 7.333380585e-05
172 4 -46.44596985 -46.436994 0.002243961369 0.000848048704 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085713 0.0007046835674 0.001177046303 0.0001223094876
174 4 -46.4531541 -46.439718 0.003359024691 6.71866548e-07 0 1.784212648e-07
175 4 -46.44922127 -46.435527 0.003423566385 0.0008698446985 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012506 0.0008890985368 0.00117329195 6.906839397e-05
177 4 -46.44789017 -46.434929 0.003240291717 0.001006522869 0.001349491756 8.807224625e-05
178 4 -46.43673847 -46.426499 0.002559868662 0.0009134543942 0.001248937949 9.133606673e-05
179 4 -46.44932495 -46.437025 0.003074986535 0.0006805240429 0.000938418883 7.446008433e-05
180 4 -46.43885209 -46.428937 0.002478772269 0.0009031344948 0.001286352984 0.0001081690242
181 4 -46.45413306 -46.442516 0.002904263992 0.0005066045589 0.00094855469 0.0001414866716
182 4 -46.44060244 -46.428736 0.002966609108 0.0007579010175 0.001424321593 0.0001681832098
183 4 -46.44430426 -46.433359 0.002736316184 0.0008950557338 0.001276381604 0.0001027241285
184 4 -46.45260002 -46.438799 0.003450255316 0.0006868717472 0.0008186940821 3.675916238e-05
185 4 -46.45478935 -46.441993 0.003199088632 0.000703010982 0.001887735151 0.0002666518857
186 4 -46.44949137 -46.439033 0.002614591398 0.0006795560992 0.000821568013 5.214373409e-05
187 4 -46.44856954 -46.436967 0.002900635967 0.0008604486245 0.001482323514 0.0001802503623
188 4 -46.43759968 -46.427245 0.002588670911 0.0008795521787 0.001293885621 0.0001012099866
189 4 -46.45133388 -46.438046 0.003321969725 0.000994075259 0.001627288542 0.0001741528684
190 4 -46.42813695 -46.420083 0.002013486679 0.001161998442 0.002395244873 0.0003650969031
191 4 -46.46060362 -46.445247 0.003839154852 0.0006909751084 0.001219330964 0.0001271217762
192 4 -46.45903895 -46.446044 0.003248736975 0.0006847065589 0.001305329077 0.0001398957159
193 4 -46.44724817 -46.434472 0.003194042598 0.0007061519095 0.0008323340675 6.681050352e-05
194 4 -46.45649776 -46.44458 0.002979439013 0.0004998748458 0.0009744208536 8.5477293e-05
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918592 0.001339231869 0.0001389938305
196 4 -46.44933689 -46.436389 0.003236972026 0.001007551544 0.001786741168 0.0002029508909
197 4 -46.459873 -46.446416 0.003364250363 0.0004914989946 0.0006588778339 6.549510879e-05
198 4 -46.46569473 -46.449806 0.003972183707 0.0009433049978 0.002135055034 0.0003137851744
199 4 -46.43467991 -46.427189 0.001872726346 0.0007726175217 0.001050788276 7.135568453e-05
200 4 -46.43621938 -46.427857 0.002090594086 0.0007686546919 0.001487666629 0.0001823668312
201 4 -46.45576365 -46.44004 0.00393091297 0.0005030079811 0.000757202747 5.770676974e-05
202 4 -46.4483913 -46.437214 0.002794325422 0.0007102028506 0.001505586265 0.0001795299097
203 4 -46.43168209 -46.422628 0.002263521879 0.0007374332593 0.001601713458 0.0002609325889
204 4 -46.45732644 -46.443535 0.003447860229 0.0009811025479 0.001590304373 0.0001690672267
205 4 -46.45144079 -46.439922 0.002879696359 0.0008698700052 0.001530493385 0.0001528171012
206 4 -46.44960522 -46.437675 0.002982555601 0.001124407284 0.002440246094 0.0004061057523
207 4 -46.45839808 -46.445558 0.00321001895 0.0006780842222 0.00113392416 0.000119607554
208 4 -46.45130112 -46.439106 0.003048781038 0.0009934671883 0.001830731002 0.0002451687774
209 4 -46.45826105 -46.443073 0.003797013289 0.0004759445981 0.0005766870902 2.863834817e-05
210 4 -46.4536082 -46.4397 0.003477049489 0.0006982622425 0.001204174406 0.0001154782854
211 4 -46.44819434 -46.436374 0.002955085315 0.0007363684563 0.001461656594 0.000227755017
212 4 -46.43668282 -46.426557 0.002531453858 0.0007326220437 0.001359624213 0.0001251472555
213 4 -46.44485583 -46.434009 0.002711707886 0.0008706470934 0.001391131194 0.000154154246
214 4 -46.44732696 -46.436262 0.002766239014 0.001116549358 0.002503347159 0.0003211377452
215 4 -46.44414241 -46.434505 0.002409352156 0.0008685662197 0.001041637173 4.942106532e-05
216 4 -46.45095913 -46.438768 0.003047783482 0.0008482298112 0.001098285027 8.657909698e-05
217 4 -46.45111242 -46.440254 0.002714605494 0.0004892442432 0.0006069892915 5.824568303e-05
218 4 -46.43463407 -46.42286 0.002943517152 0.0004976409933 0.0007365242698 7.56490626e-05
219 4 -46.42611144 -46.418078 0.002008360372 0.001053243547 0.002028412187 0.000247338032
220 4 -46.45344976 -46.440513 0.003234189607 0.0007024129924 0.001158189967 0.0001371889055
221 4 -46.41584187 -46.409824 0.001504467109 0.0007558579981 0.001759573812 0.0002386003094
222 4 -46.45494987 -46.440329 0.003655216632 0.0005034619982 0.0009534044263 0.0001064495098
223 4 -46.45000759 -46.43773 0.003069396487 0.0006831478013 0.000926180328 7.390298377e-05
224 4 -46.42538863 -46.416525 0.002215907123 0.000560599365 0.0007573664899 5.946406007e-05
225 4 -46.45386072 -46.440293 0.003391930453 0.0006980795424 0.0007725386722 1.864508136e-05
226 4 -46.4527969 -46.43839 0.003601726065 0.0005103417146 0.0005612022808 1.656002404e-05
227 4 -46.45374294 -46.438916 0.003706733816 0.0006956794337 0.001650878554 0.0002154168005
128 4 -46.449456 -46.437936 0.002880000611 0.0007088173441 0.001265949446 0.0001573706237
129 4 -46.45317307 -46.438504 0.003667267825 0.0007210982328 0.001492549497 0.0002032393675
130 4 -46.44686167 -46.436378 0.002620918523 0.0004870837365 0.000810592376 0.0001107544174
131 4 -46.45357979 -46.441551 0.003007196305 0.0008634182131 0.001283675193 0.0001231453909
132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882
133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174
134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771
135 4 -46.46241981 -46.44586 0.004139951293 0.001077737689 0.002033949852 0.0002702964015
136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554
137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557
138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05
139 4 -46.45466199 -46.443301 0.002840247268 0.0008590849412 0.001818421568 0.0002395191538
140 4 -46.4513559 -46.439002 0.003088474484 0.000980675092 0.001416973535 0.0001142710898
141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05
142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105
143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356
144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997122
145 4 -46.44458344 -46.435608 0.00224385943 0.0007110215089 0.0009593039143 5.831382606e-05
146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092
147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743
148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05
149 4 -46.45482154 -46.442315 0.003126635324 0.0008653689406 0.002424436842 0.0004107290683
150 4 -46.44918467 -46.436613 0.003142918309 0.0004839663128 0.0005321240457 3.890880543e-05
151 4 -46.44094809 -46.430825 0.002530772174 0.0007559646277 0.001399987143 0.0001669802678
152 4 -46.44335614 -46.43312 0.002559035587 0.0004859700309 0.0007272771136 6.315695513e-05
153 4 -46.44518607 -46.434347 0.002709767129 0.0007148497795 0.001284451634 0.0001580665901
154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977
155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049
156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178
157 4 -46.45279209 -46.442107 0.00267127163 0.0005099355574 0.0006020930161 3.155335447e-05
158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05
159 4 -46.45033825 -46.436308 0.003507562522 0.000995428139 0.001839150891 0.0002479613631
160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069
161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05
162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962
163 4 -46.43191737 -46.421142 0.002693841371 0.0009169914298 0.001309150106 9.335100097e-05
164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05
165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05
166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013
167 4 -46.44583143 -46.435868 0.002490857628 0.001007239475 0.002376074704 0.0003893124404
168 4 -46.4515773 -46.439663 0.002978574612 0.0004764710524 0.001119403413 0.0001156692402
169 4 -46.43612447 -46.428287 0.00195936642 0.001036891264 0.001277000392 6.942055774e-05
170 4 -46.4323966 -46.424584 0.001953149801 0.0005497544117 0.0008032957114 5.852281957e-05
171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05
172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386
173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487
174 4 -46.4531541 -46.439718 0.003359024693 6.718665553e-07 0 1.784212673e-07
175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05
176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05
177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05
178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543991 0.001248937949 9.133606536e-05
179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05
180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229
181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709
182 4 -46.44060244 -46.428736 0.002966609134 0.0007579010233 0.001424321593 0.0001681832084
183 4 -46.44430426 -46.433359 0.002736316202 0.0008950557387 0.001276381604 0.0001027241271
184 4 -46.45260002 -46.438799 0.00345025532 0.0006868717473 0.0008186940821 3.675916237e-05
185 4 -46.45478935 -46.441993 0.003199088629 0.000703010985 0.001887735151 0.0002666518851
186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05
187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616
188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865
189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.0001741528671
190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018
191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748
192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152
193 4 -46.44724817 -46.434472 0.003194042613 0.0007061519125 0.0008323340675 6.681050285e-05
194 4 -46.45649776 -46.44458 0.002979439009 0.0004998748498 0.0009744208536 8.547729233e-05
195 4 -46.45403889 -46.441776 0.003065721535 0.0008652918641 0.001339231869 0.0001389938291
196 4 -46.44933689 -46.436389 0.003236972034 0.001007551549 0.001786741168 0.0002029508895
197 4 -46.459873 -46.446416 0.00336425035 0.0004914989987 0.0006588778339 6.549510811e-05
198 4 -46.46569473 -46.449806 0.003972183676 0.000943305002 0.002135055034 0.0003137851731
199 4 -46.43467991 -46.427189 0.00187272638 0.0007726175275 0.001050788276 7.135568315e-05
200 4 -46.43621938 -46.427857 0.002090594118 0.0007686546978 0.001487666629 0.0001823668299
201 4 -46.45576365 -46.44004 0.003930912967 0.0005030079851 0.000757202747 5.770676907e-05
202 4 -46.4483913 -46.437214 0.002794325435 0.0007102028538 0.001505586265 0.000179529909
203 4 -46.43168209 -46.422628 0.002263521917 0.0007374332623 0.001601713458 0.0002609325883
204 4 -46.45732644 -46.443535 0.00344786022 0.0009811025521 0.001590304373 0.0001690672254
205 4 -46.45144079 -46.439922 0.002879696366 0.0008698700101 0.001530493385 0.0001528171002
206 4 -46.44960522 -46.437675 0.002982555611 0.00112440729 0.002440246094 0.0004061057502
207 4 -46.45839808 -46.445558 0.003210018941 0.0006780842253 0.00113392416 0.0001196075532
208 4 -46.45130112 -46.439106 0.003048781046 0.0009934671927 0.001830731002 0.000245168776
209 4 -46.45826105 -46.443073 0.003797013279 0.0004759445984 0.0005766870902 2.863834812e-05
210 4 -46.4536082 -46.4397 0.003477049491 0.0006982622456 0.001204174406 0.0001154782847
211 4 -46.44819434 -46.436374 0.002955085327 0.0007363684621 0.001461656594 0.0002277550157
212 4 -46.43668282 -46.426557 0.00253145389 0.0007326220467 0.001359624213 0.0001251472548
213 4 -46.44485583 -46.434009 0.002711707903 0.000870647096 0.001391131194 0.0001541542453
214 4 -46.44732696 -46.436262 0.002766239028 0.001116549362 0.002503347159 0.0003211377445
215 4 -46.44414241 -46.434505 0.002409352177 0.0008685662223 0.001041637173 4.942106462e-05
216 4 -46.45095913 -46.438768 0.003047783488 0.0008482298138 0.001098285027 8.657909629e-05
217 4 -46.45111242 -46.440254 0.002714605501 0.0004892442432 0.0006069892915 5.824568303e-05
218 4 -46.43463407 -46.42286 0.002943517186 0.0004976409931 0.0007365242698 7.564906264e-05
219 4 -46.42611144 -46.418078 0.002008360417 0.001053243552 0.002028412187 0.0002473380313
220 4 -46.45344976 -46.440513 0.003234189608 0.0007024129954 0.001158189967 0.0001371889048
221 4 -46.41584187 -46.409824 0.001504467167 0.0007558580012 0.001759573812 0.0002386003087
222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091
223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05
224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05
225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.864508071e-05
226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05
227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7403996 -279.068761 0.01368172585 2.282668765 1.756353161 0.04745635621
229 24 -279.902595 -279.784296 0.004929123727 0.9479314842 0.9057668891 0.02403120765
230 24 -279.9942014 -279.901657 0.003856015687 0.2795933101 0.001565946359 0.0112066586
231 24 -279.6335344 -279.584238 0.002054016411 1.573004205 1.035572248 0.05514377879
232 24 -279.9025974 -279.784283 0.004929767548 0.9479210851 0.9056396189 0.02406018395
233 24 -279.1817177 -279.302158 0.005018346056 2.388096522 1.771965137 0.06275542554
234 24 -279.5900705 -279.55564 0.001434605687 1.950503628 1.405626506 0.05370441108
235 24 -279.0106063 -279.246939 0.009847193964 1.577003359 0.4813964151 0.08190583553
236 24 -279.1817217 -279.302157 0.005018138478 2.38809433 1.771953347 0.06275588691
237 24 -279.0107548 -279.246935 0.009840841391 1.576191871 0.4809484798 0.0819682417
238 24 -279.9941671 -279.896025 0.004089255691 0.2809227586 0.01060549839 0.01118927819
239 24 -279.6337951 -279.584237 0.00206491951 1.571895405 1.035836121 0.05510997364
240 24 -278.8616595 -279.124427 0.01094864463 2.383512193 1.809545887 0.0623280124
241 24 -279.2927133 -279.379366 0.003610531154 1.779238829 0.8982692706 0.07658702095
242 24 -279.292656 -279.37937 0.003613082746 1.779203263 0.898081355 0.07659404869
243 24 -278.8616573 -279.124427 0.01094873855 2.383511756 1.809523374 0.06232387549
244 24 -279.9942014 -279.901657 0.003856015688 0.2795933082 0.001570374478 0.01120603917
245 24 -279.9072278 -279.79264 0.00477449117 0.8361247371 0.8392614852 0.02418251871
246 24 -279.9941671 -279.896025 0.004089255689 0.2809227604 0.01060243293 0.01118973248
247 24 -278.8973689 -279.206496 0.01288029696 1.390234611 0.005326518563 0.06648378424
248 24 -279.590075 -279.55564 0.001434790892 1.950495714 1.4056319 0.05370353348
249 24 -279.9072386 -279.79264 0.004774943074 0.8361385597 0.8392625708 0.02418484006
228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.04745635589
229 24 -279.902595 -279.784296 0.004929123883 0.9479314831 0.9057668891 0.02403120774
230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859
231 24 -279.6335344 -279.584238 0.002054016532 1.573004204 1.035572248 0.05514377891
232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404
233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538
234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115
235 24 -279.0106063 -279.246939 0.00984719392 1.577003357 0.4813964151 0.08190583543
236 24 -279.1817217 -279.302157 0.005018138375 2.388094324 1.771953347 0.06275588675
237 24 -279.0107548 -279.246935 0.009840841347 1.576191869 0.4809484798 0.0819682416
238 24 -279.9941671 -279.896025 0.004089255845 0.2809227604 0.01060549839 0.01118927817
239 24 -279.6337951 -279.584237 0.002064919631 1.571895405 1.035836121 0.05510997377
240 24 -278.8616595 -279.124427 0.0109486445 2.383512182 1.809545887 0.06232801199
241 24 -279.2927133 -279.379366 0.003610531084 1.779238829 0.8982692706 0.07658702105
242 24 -279.292656 -279.37937 0.003613082676 1.779203263 0.898081355 0.0765940488
243 24 -278.8616573 -279.124427 0.01094873842 2.383511745 1.809523374 0.06232387507
244 24 -279.9942014 -279.901657 0.003856015842 0.27959331 0.001570374478 0.01120603916
245 24 -279.9072278 -279.79264 0.004774491325 0.8361247356 0.8392614852 0.02418251879
246 24 -279.9941671 -279.896025 0.004089255843 0.2809227622 0.01060243293 0.01118973247
247 24 -278.8973689 -279.206496 0.01288029691 1.390234609 0.005326518563 0.06648378416
248 24 -279.590075 -279.55564 0.001434791018 1.950495712 1.4056319 0.05370353355
249 24 -279.9072386 -279.79264 0.004774943229 0.8361385582 0.8392625708 0.02418484015
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1428414 -345.175835 0.001099787032 2.717783385 1.057395322 0.1393371016
251 30 -346.8213325 -346.361714 0.01532061708 1.632098098 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044407 2.435031125 2.112860875 0.1171529226
253 30 -344.8834516 -345.164602 0.009371679395 3.314987486 1.765832199 0.1576958867
254 30 -346.9668291 -346.593523 0.01244353772 1.327935534 0.01148867129 0.08670065173
255 30 -346.7938009 -346.396186 0.0132538312 1.743989431 0.9954683928 0.09783463272
256 30 -345.0939055 -345.319406 0.007516682493 3.756566848 1.772040852 0.1806000975
257 30 -345.6468551 -345.594794 0.001735368706 3.432645848 1.516014157 0.1670589872
258 30 -346.2843474 -345.98566 0.009956245535 2.70956355 1.406252265 0.1356658485
259 30 -345.7058793 -345.383994 0.01072951148 2.464665654 0.963574308 0.1338994198
260 30 -346.9664564 -346.582564 0.01279641292 1.328706417 0.0126740587 0.08670344935
261 30 -345.3305432 -345.452139 0.004053194932 4.515828747 2.787719406 0.1519418932
262 30 -346.966836 -346.593523 0.01244376542 1.327919804 0.01148834 0.08669988204
263 30 -345.5935851 -345.281949 0.01038786975 2.922665553 1.873142686 0.1300383725
264 30 -346.157169 -345.928661 0.007616932966 3.42803556 2.100874472 0.1330089568
265 30 -344.6836135 -345.111657 0.01426811668 4.878136445 3.358068319 0.1517605659
266 30 -346.8140968 -346.367123 0.01489912595 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.01279470818 1.32869539 0.01254743735 0.08670444021
268 30 -344.5284456 -344.91356 0.0128371469 4.306797384 3.441834403 0.1293440407
269 30 -346.3471174 -345.836703 0.01701381173 2.177883948 1.608769148 0.1178087927
270 30 -344.9135302 -344.984307 0.002359225747 3.517317789 2.542628782 0.1220929661
271 30 -346.7846048 -346.393931 0.01302245885 1.941770223 1.211680725 0.09898842711
250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019
251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808
252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224
253 30 -344.8834516 -345.164602 0.009371679669 3.314987489 1.765832199 0.1576958872
254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177
255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277
256 30 -345.0939055 -345.319406 0.007516682785 3.756566851 1.772040852 0.1806000978
257 30 -345.6468551 -345.594794 0.00173536844 3.432645857 1.516014157 0.1670589876
258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489
259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942
260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939
261 30 -345.3305431 -345.452139 0.004053195139 4.515828739 2.787719406 0.1519418929
262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209
263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724
264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569
265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605655
266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448
267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025
268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404
269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924
270 30 -344.9135302 -344.984307 0.002359225817 3.517317775 2.542628782 0.122092966
271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.74829 -1105.601723 0.008534329527 31.13590647 31.39853886 0.5826598147
273 100 -1099.007356 -1099.673012 0.0066565578 34.30763543 32.03167218 0.6355970483
274 100 -1123.744375 -1121.31506 0.02429315292 23.69463263 20.81076453 0.4843518844
272 100 -1104.74829 -1105.601723 0.008534329546 31.13590643 31.39853886 0.5826598142
273 100 -1099.007356 -1099.673012 0.006656557481 34.30763539 32.03167218 0.6355970492
274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9941674 -279.911828 0.003430809204 0.2809230256 0.002753093533 0.01155715983
276 48 -551.0953781 -555.359452 0.08883487273 6.541312703 0.003020630398 0.1949601978
277 40 -458.209131 -459.216162 0.02517577418 5.605061401 5.0461364 0.1098503633
278 40 -459.8554229 -461.144076 0.03221632791 2.691145801 0.005582740008 0.08174929968
279 24 -279.8970746 -279.635146 0.0109136908 1.238573471 1.288799837 0.00864438359
280 30 -346.9668295 -346.592525 0.01247681782 1.327934746 0.008446203407 0.08664452129
281 30 -345.8871537 -345.744506 0.004754922064 3.992236538 3.124961367 0.08594721613
275 24 -279.9941674 -279.911828 0.003430809358 0.2809230273 0.002753093533 0.01155715982
276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982
277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638
278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.08174930001
279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713
280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133
281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46788051 -66.990732 0.06535643582 6.057269679e-15 0 1.08814144e-15
283 8 -72.67646146 -72.957807 0.03516819262 1.49653246e-14 0 2.12575906e-15
284 8 -94.20621366 -94.145745 0.007558582558 1.690390922e-14 0 2.283648507e-15
285 8 -94.43981933 -94.554682 0.01435783333 5.511032744e-15 0 8.908843469e-16
286 8 -79.39814886 -79.438363 0.005026767453 2.227205992e-14 0 3.910934077e-15
287 8 -69.38946963 -69.627817 0.02979342167 4.633723718e-15 0 8.560137552e-16
288 8 -83.05531805 -82.604907 0.05630138139 6.071592633e-15 0 1.057169398e-15
289 8 14.36690687 14.89048 0.06544664101 4.596791613e-14 0 8.10493527e-15
290 8 -94.13472519 -94.367599 0.02910922629 9.390270243e-15 0 1.466473868e-15
291 8 -89.38757156 -89.248227 0.01741807019 7.997760994e-15 0 1.303861533e-15
292 8 -87.49741164 -87.211997 0.03567683057 7.156063823e-15 0 1.122366089e-15
293 8 -93.42285178 -93.66897 0.03076477717 2.663804413e-15 0 4.330517732e-16
294 8 -8.051873231 -7.989166 0.007838403922 7.579466232e-14 0 1.123958963e-14
295 8 -85.3779751 -84.982834 0.04939263779 2.382421502e-15 0 3.674722563e-16
296 8 -92.37490481 -92.536373 0.02018352409 1.428724363e-14 0 2.30559206e-15
297 8 -26.56925158 -26.77612 0.02585855278 1.034476888e-13 0 1.610535502e-14
298 8 -77.90929192 -77.544107 0.04564811454 3.20701921e-15 0 5.532683686e-16
299 8 -80.55632181 -80.114217 0.05526310123 6.42481766e-15 0 9.159339953e-16
300 8 -41.83202596 -42.143041 0.0388768804 5.954009009e-14 0 9.80060803e-15
301 8 -91.02235339 -91.040671 0.00228970109 7.591454572e-15 0 1.222329529e-15
302 8 -84.76781055 -84.499231 0.03357244406 3.313148845e-14 0 6.116526556e-15
303 8 -60.71236155 -61.825173 0.1391014316 1.209915349e-14 0 2.343033175e-15
304 8 -91.5794594 -91.156873 0.05282330056 3.778078377e-15 0 6.054907733e-16
305 8 -54.28408458 -54.658744 0.04683242805 8.946701467e-14 0 1.59030249e-14
306 8 -72.29317828 -72.277255 0.001990409414 1.611086546e-15 0 2.696049402e-16
307 8 -75.14428628 -74.923334 0.02761903557 5.435648062e-15 0 1.006925663e-15
308 8 -64.41647714 -64.798066 0.04769860736 9.996876512e-15 0 1.550553667e-15
309 8 -93.29905733 -93.048342 0.0313394163 1.124272826e-14 0 1.789739536e-15
310 8 -63.56375833 -64.38702 0.1029077086 3.673667976e-15 0 5.832917338e-16
311 8 -88.81067445 -88.352871 0.05722543137 1.392545098e-14 0 2.399158707e-15
282 8 -66.46788051 -66.990732 0.06535643627 9.752469663e-15 0 1.665479097e-15
283 8 -72.67646146 -72.957807 0.03516819273 2.586146435e-14 0 4.592824963e-15
284 8 -94.20621366 -94.145745 0.00755858243 1.888003685e-14 0 2.536262854e-15
285 8 -94.43981933 -94.554682 0.01435783313 5.386472433e-15 0 7.930900378e-16
286 8 -79.39814886 -79.438363 0.005026767697 2.732255702e-14 0 4.777139332e-15
287 8 -69.38946962 -69.627817 0.02979342197 4.097415198e-15 0 6.093939011e-16
288 8 -83.05531805 -82.604907 0.05630138147 5.707505975e-15 0 9.444123724e-16
289 8 14.36690687 14.89048 0.0654466408 4.4225873e-14 0 6.966360359e-15
290 8 -94.13472519 -94.367599 0.02910922586 1.366361161e-14 0 1.887762444e-15
291 8 -89.38757156 -89.248227 0.01741807051 7.77370779e-15 0 1.130389185e-15
292 8 -87.49741165 -87.211997 0.03567683079 6.822093797e-15 0 9.11308066e-16
293 8 -93.42285179 -93.66897 0.03076477666 2.411445427e-15 0 4.058488494e-16
294 8 -8.05187323 -7.989166 0.007838403786 7.012640574e-14 0 1.102472786e-14
295 8 -85.3779751 -84.982834 0.04939263793 2.716993442e-15 0 4.647613313e-16
296 8 -92.37490481 -92.536373 0.0201835236 1.315958485e-14 0 1.882608652e-15
297 8 -26.56925158 -26.77612 0.02585855302 5.079538464e-14 0 8.697279448e-15
298 8 -77.90929192 -77.544107 0.04564811452 4.172342826e-15 0 7.131159089e-16
299 8 -80.55632181 -80.114217 0.05526310126 7.985686614e-15 0 1.195874996e-15
300 8 -41.83202596 -42.143041 0.03887688062 4.657987766e-14 0 8.540891409e-15
301 8 -91.02235339 -91.040671 0.002289700674 5.29233855e-15 0 8.086702604e-16
302 8 -84.76781055 -84.499231 0.03357244376 3.520461367e-14 0 6.70250169e-15
303 8 -60.71236154 -61.825173 0.1391014324 7.011275997e-15 0 1.104512893e-15
304 8 -91.5794594 -91.156873 0.05282330009 3.722647197e-15 0 6.096739866e-16
305 8 -54.28408457 -54.658744 0.04683242815 1.027218023e-13 0 1.699815447e-14
306 8 -72.29317827 -72.277255 0.00199040924 2.147214247e-15 0 3.631173776e-16
307 8 -75.14428628 -74.923334 0.02761903549 4.875315485e-15 0 8.058016421e-16
308 8 -64.41647714 -64.798066 0.04769860741 8.515566542e-15 0 1.300175245e-15
309 8 -93.29905733 -93.048342 0.03133941583 1.392455458e-14 0 1.75636545e-15
310 8 -63.56375833 -64.38702 0.1029077093 3.169925692e-15 0 4.425351867e-16
311 8 -88.81067445 -88.352871 0.05722543104 1.824573667e-14 0 3.223116218e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38936242 -16.763625 0.1871312905 5.424777373e-16 0 1.572815952e-16
313 2 16.19675432 16.314145 0.05869533785 4.372137774e-14 0 1.622197747e-14
314 2 -21.24238574 -21.209071 0.01665736958 1.16110735e-15 0 3.330708051e-16
315 2 -15.80560502 -15.780524 0.01254051053 1.420388091e-14 0 5.205579891e-15
316 2 -19.05526775 -19.002205 0.02653137293 3.169145488e-15 0 1.098976121e-15
317 2 -22.67434567 -22.620568 0.02688883641 1.683622194e-15 0 6.106226635e-16
318 2 4.043110487 4.096885 0.02688725633 1.809041237e-14 0 5.718805059e-15
319 2 56.2105911 56.26276 0.02608445231 1.140356848e-13 0 4.003270606e-14
320 2 -22.55797904 -22.585113 0.01356697879 6.022384305e-15 0 2.414735079e-15
321 2 -21.75972417 -21.795501 0.01788841584 1.23442123e-15 0 4.163336342e-16
322 2 33.30678917 33.110078 0.09835558506 3.94162213e-14 0 1.461273232e-14
323 2 -20.82125169 -20.885998 0.03237315586 6.093597404e-16 0 1.942890293e-16
324 2 -23.55239721 -23.601336 0.02446939279 2.271190967e-15 0 7.326089605e-16
325 2 -23.17147126 -23.207313 0.01792086923 9.482877211e-16 0 2.944909139e-16
326 2 -19.78146338 -19.898089 0.05831281148 6.782476854e-15 0 2.729298269e-15
327 2 -23.45038238 -23.405474 0.0224541894 1.460592871e-15 0 4.651950121e-16
328 2 -4.653232291 -4.781324 0.06404585427 4.474242964e-15 0 1.639313685e-15
329 2 -18.67517238 -18.864936 0.0948818075 9.872756175e-16 0 3.215020842e-16
330 2 -17.53439276 -17.813086 0.1393466191 9.984294363e-16 0 2.683038976e-16
331 2 -11.04889659 -11.197201 0.0741522046 7.74703266e-15 0 2.267283583e-15
332 2 -23.68489671 -23.696705 0.005904145055 1.359474355e-15 0 4.753142324e-16
312 2 -16.38936242 -16.763625 0.1871312901 8.438105833e-16 0 3.261280135e-16
313 2 16.19675433 16.314145 0.05869533665 6.012211515e-14 0 2.140301825e-14
314 2 -21.24238574 -21.209071 0.01665736942 3.105315998e-15 0 1.031580172e-15
315 2 -15.80560502 -15.780524 0.01254051028 3.075772419e-14 0 1.04682611e-14
316 2 -19.05526774 -19.002205 0.02653137193 5.049484454e-15 0 1.840167643e-15
317 2 -22.67434567 -22.620568 0.02688883674 8.42211374e-16 0 2.844946501e-16
318 2 4.04311049 4.096885 0.02688725502 1.697721462e-14 0 5.111651843e-15
319 2 56.2105911 56.26276 0.02608445186 2.167345189e-13 0 8.162180947e-14
320 2 -22.55797904 -22.585113 0.01356697915 1.62710774e-15 0 5.666763355e-16
321 2 -21.75972417 -21.795501 0.0178884163 1.403784713e-15 0 3.978299172e-16
322 2 33.30678917 33.110078 0.09835558332 4.389819223e-14 0 1.229051583e-14
323 2 -20.82125169 -20.885998 0.0323731563 1.078546098e-15 0 2.960594732e-16
324 2 -23.55239721 -23.601336 0.02446939304 1.098352585e-15 0 3.53350523e-16
325 2 -23.17147126 -23.207313 0.01792086946 1.690886327e-15 0 6.164070796e-16
326 2 -19.78146338 -19.898089 0.05831281177 3.071791199e-15 0 1.188863822e-15
327 2 -23.45038238 -23.405474 0.02245418985 1.35097431e-15 0 4.949744318e-16
328 2 -4.653232293 -4.781324 0.06404585371 8.217105136e-15 0 2.951342874e-15
329 2 -18.67517238 -18.864936 0.09488180756 5.14040454e-16 0 1.896631e-16
330 2 -17.53439276 -17.813086 0.1393466189 6.912475817e-16 0 2.521131452e-16
331 2 -11.04889659 -11.197201 0.07415220345 1.082601284e-14 0 4.046820749e-15
332 2 -23.68489671 -23.696705 0.00590414498 1.843452652e-15 0 5.315481851e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13390888 -19.075994 0.01447871876 1.273268975e-14 0 3.188827195e-15
334 4 -35.26038882 -34.873619 0.09669245378 8.310734341e-16 0 1.752432111e-16
335 4 -43.93272346 -43.950003 0.004319884179 9.979802493e-16 0 2.408374426e-16
336 4 -41.03733831 -40.991909 0.01135732777 4.062656018e-15 0 1.063602331e-15
337 4 -43.4228254 -43.453929 0.007775899238 4.933391891e-15 0 1.217897853e-15
338 4 -42.67289279 -42.686077 0.00329605328 2.42997819e-15 0 6.737955101e-16
339 4 -33.58842758 -33.224653 0.09094364569 1.072616152e-15 0 2.181414771e-16
340 4 -27.01189372 -26.862709 0.03729618125 6.448905996e-15 0 1.498173376e-15
341 4 -25.59030438 -25.519883 0.0176053459 2.724178728e-16 0 7.300294628e-17
342 4 3.441093754 3.463071 0.00549431157 1.979296121e-14 0 4.91446709e-15
343 4 -31.9073245 -31.59595 0.07784362414 6.405429732e-16 0 1.804112415e-16
344 4 -45.06068744 -45.100466 0.009944641126 3.191958128e-15 0 6.849575526e-16
345 4 -46.03981427 -46.052258 0.003110932539 1.935938964e-15 0 4.672188562e-16
346 4 -30.24326213 -30.001189 0.06051828244 1.313827442e-15 0 3.176712365e-16
347 4 -22.957351 -22.8504 0.02673775051 6.529937899e-16 0 1.341519488e-16
348 4 -9.130654754 -9.164691 0.0085090615 1.130373821e-14 0 2.863685128e-15
349 4 -24.21746226 -24.150343 0.01677981464 9.737996585e-16 0 2.064320936e-16
350 4 -46.44761241 -46.426795 0.005204351752 1.56763727e-15 0 3.978299172e-16
351 4 -28.62111495 -28.451145 0.04249248789 6.40882008e-15 0 1.817556522e-15
352 4 40.31615798 40.341566 0.006352005877 3.315916231e-14 0 7.384887244e-15
353 4 19.51151427 19.617912 0.0265994317 3.917346531e-14 0 8.962390166e-15
354 4 -27.06356399 -26.954384 0.02729499709 1.612930925e-15 0 4.203813223e-16
355 4 -46.3678929 -46.323696 0.01104922418 1.715240678e-15 0 4.232725281e-16
356 4 -45.87221055 -45.828947 0.0108158872 2.685038148e-15 0 6.649773325e-16
357 4 -38.47076405 -38.16029 0.07761851257 1.302073781e-15 0 3.38849319e-16
358 4 -33.06813794 -32.919741 0.03709923582 6.640920241e-15 0 1.428544782e-15
359 4 -41.34431996 -41.272675 0.01791123884 5.54422184e-15 0 1.493061588e-15
360 4 -39.95757678 -39.753322 0.05106369477 1.24774208e-15 0 2.938680027e-16
361 4 -37.66252943 -37.547435 0.02877360765 3.335165816e-15 0 7.727470284e-16
362 4 -36.89659258 -36.52595 0.09266064604 9.861426167e-16 0 2.36066953e-16
363 4 -45.03250721 -45.016087 0.004105053609 1.990177715e-15 0 4.923723466e-16
333 4 -19.13390887 -19.075994 0.01447871809 1.517335469e-14 0 3.900232098e-15
334 4 -35.26038882 -34.873619 0.0966924543 3.754176171e-16 0 8.829019691e-17
335 4 -43.93272346 -43.950003 0.004319884817 1.957527644e-15 0 4.836987292e-16
336 4 -41.03733831 -40.991909 0.01135732773 2.229474894e-15 0 5.093220406e-16
337 4 -43.4228254 -43.453929 0.00777589967 2.787997321e-14 0 8.011425939e-15
338 4 -42.67289278 -42.686077 0.003296054 9.84568285e-16 0 2.229119667e-16
339 4 -33.58842759 -33.224653 0.09094364633 5.773580884e-16 0 1.303933813e-16
340 4 -27.01189372 -26.862709 0.03729618105 5.151726288e-15 0 1.109453787e-15
341 4 -25.59030438 -25.519883 0.01760534598 2.863765244e-16 0 7.531591092e-17
342 4 3.441093749 3.463071 0.005494312716 2.696629063e-14 0 6.828072631e-15
343 4 -31.9073245 -31.59595 0.07784362479 8.890859753e-16 0 1.682681772e-16
344 4 -45.06068744 -45.100466 0.009944641012 1.71159984e-15 0 3.996665291e-16
345 4 -46.03981427 -46.052258 0.0031109323 1.705627547e-15 0 4.273202162e-16
346 4 -30.24326213 -30.001189 0.06051828302 8.403226845e-16 0 2.104797818e-16
347 4 -22.957351 -22.8504 0.02673775024 6.125121657e-16 0 1.416690839e-16
348 4 -9.130654755 -9.164691 0.008509061334 1.894766019e-14 0 4.742914684e-15
349 4 -24.21746226 -24.150343 0.01677981454 1.777054657e-16 0 4.452456922e-17
350 4 -46.44761241 -46.426795 0.005204351765 2.043289244e-15 0 5.31981866e-16
351 4 -28.62111495 -28.451145 0.04249248833 8.802221276e-15 0 2.537755885e-15
352 4 40.31615798 40.341566 0.006352005141 2.120221165e-14 0 5.59689556e-15
353 4 19.51151427 19.617912 0.02659943252 6.461385682e-14 0 1.647388493e-14
354 4 -27.06356399 -26.954384 0.02729499736 3.089999778e-16 0 7.849623729e-17
355 4 -46.3678929 -46.323696 0.01104922394 2.195905041e-15 0 5.105869431e-16
356 4 -45.87221055 -45.828947 0.01081588677 1.843344298e-15 0 4.174901166e-16
357 4 -38.47076405 -38.16029 0.0776185126 2.683812325e-15 0 6.998163623e-16
358 4 -33.06813795 -32.919741 0.03709923634 1.577584492e-14 0 4.412991963e-15
359 4 -41.34431995 -41.272675 0.01791123821 2.234618078e-15 0 5.98499928e-16
360 4 -39.95757678 -39.753322 0.05106369446 1.172665551e-15 0 2.900618248e-16
361 4 -37.66252943 -37.547435 0.02877360828 6.430065721e-15 0 1.652468671e-15
362 4 -36.89659259 -36.52595 0.09266064636 3.213653781e-15 0 8.769027171e-16
363 4 -45.03250721 -45.016087 0.004105053074 1.112789617e-15 0 2.434395278e-16

26
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 → examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1
View File

@ -94,20 +94,20 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012901 0.025804 0.122412 0.259831
All files 363 4224 0.012917 0.025797 0.122473 0.260052
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

28
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 → examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4
View File

@ -94,21 +94,21 @@ Configuration: # 301
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012901 0.025804 0.122412 0.259831
All files 363 4224 0.012917 0.025797 0.122473 0.260052
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01
Total wall time: 0:00:00

40
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1 → examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.54901 on 1 procs for 100 steps with 128 atoms
0 300 -11.841512 0 -11.803037 -15933.622
10 296.91721 -11.841117 0 -11.803037 -15691.904
20 287.83555 -11.839952 0 -11.803037 -14982.977
30 273.25574 -11.838082 0 -11.803037 -13853.44
40 253.98821 -11.835611 0 -11.803037 -12375.459
50 231.10664 -11.832676 0 -11.803037 -10639.774
60 205.8844 -11.829441 0 -11.803037 -8747.2222
70 179.71599 -11.826085 0 -11.803037 -6799.8371
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 2.21355 on 1 procs for 100 steps with 128 atoms
Performance: 2.789 ns/day, 8.606 hours/ns, 64.557 timesteps/s, 8.263 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.952 ns/day, 12.298 hours/ns, 45.176 timesteps/s, 5.783 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 99.88
Pair | 2.2126 | 2.2126 | 2.2126 | 0.0 | 99.96
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00056946 | 0.00056946 | 0.00056946 | 0.0 | 0.04
Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02
Modify | 0.0004159 | 0.0004159 | 0.0004159 | 0.0 | 0.03
Other | | 0.0005638 | | | 0.04
Comm | 0.00039011 | 0.00039011 | 0.00039011 | 0.0 | 0.02
Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.01
Modify | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.01
Other | | 0.0002439 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,4 +140,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

143
examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4 Normal file
View File

@ -0,0 +1,143 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units metal
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4
boundary p p p
lattice bcc $a
lattice bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 4 0 ${ny} 0 ${nz}
region box block 0 4 0 4 0 ${nz}
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.000 seconds
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 0
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 0
total number of descriptors for all potentials: 32
**************** End of POD Potentials ****************
# Setup output
thermo 10
thermo_modify norm yes
# Set up NVE run
timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes
# Run MD
velocity all create 300.0 4928459 loop geom
fix 1 all nve
run ${nsteps}
run 100
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair pod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841512 0 -11.803037 -15933.622
10 296.91721 -11.841117 0 -11.803037 -15691.904
20 287.83555 -11.839952 0 -11.803037 -14982.977
30 273.25574 -11.838082 0 -11.803037 -13853.44
40 253.98821 -11.835611 0 -11.803037 -12375.459
50 231.10664 -11.832676 0 -11.803037 -10639.774
60 205.8844 -11.829441 0 -11.803037 -8747.2222
70 179.71599 -11.826085 0 -11.803037 -6799.8371
80 154.02711 -11.822791 0 -11.803037 -4892.7805
90 130.17821 -11.819732 0 -11.803036 -3108.1226
100 109.36842 -11.817063 0 -11.803036 -1510.9592
Loop time of 0.638221 on 4 procs for 100 steps with 128 atoms
Performance: 6.769 ns/day, 3.546 hours/ns, 156.686 timesteps/s, 20.056 katom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59009 | 0.60345 | 0.61657 | 1.3 | 94.55
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.020708 | 0.033858 | 0.047324 | 5.5 | 5.31
Output | 0.00021209 | 0.00022669 | 0.00026379 | 0.0 | 0.04
Modify | 0.00012321 | 0.00012709 | 0.00013646 | 0.0 | 0.02
Other | | 0.00056 | | | 0.09
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

230
examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod
View File

@ -1,137 +1,137 @@
POD_coefficients: 182
-4.35181
3.57826
-2.25502
3.57833
-2.25499
-4.84612
2.06318
2.06319
-1.17070
0.23842
9.17167
36.02514
16.65252
-141.18333
37.17591
0.46027
-9.76162
-0.03670
15.64513
2.29803
0.02144
2.69735
-0.35336
0.51109
9.17159
36.02380
16.65293
-141.18389
37.17631
0.46029
-9.76145
-0.03678
15.64520
2.29801
0.02143
2.69734
-0.35337
0.51108
-2.36290
0.18617
-0.13080
1.02666
0.21513
-0.13079
1.02665
0.21514
0.08076
-0.28347
-0.45059
-0.24762
-1.13671
-0.30577
0.60501
-0.31283
0.10639
0.06960
0.21960
0.10427
0.80195
11.41453
10.26075
0.03928
-18.86130
4.47407
-1.76876
0.92501
-0.42646
-0.35843
0.56612
0.79352
5.65273
-8.75267
6.22282
4.34612
10.19999
-6.53339
7.16666
-2.19251
-5.90802
-3.52149
0.60504
-0.31285
0.10638
0.06958
0.21962
0.10426
0.80241
11.41434
10.26118
0.03871
-18.86071
4.47376
-1.76865
0.92507
-0.42650
-0.35847
0.56613
0.79353
5.65244
-8.75326
6.22216
4.34659
10.19995
-6.53345
7.16628
-2.19246
-5.90780
-3.52168
7.97278
-0.21106
-0.01015
-0.21108
-0.01016
-0.01023
-0.03088
-0.10222
0.05365
0.05366
0.08037
-3.17585
3.45679
0.79285
2.38321
-0.69794
1.44777
-0.03352
-3.17607
3.45670
0.79279
2.38325
-0.69796
1.44779
-0.03351
0.05645
-0.01901
0.01922
0.01923
0.05401
0.02095
1.45626
-1.58812
-1.41182
-2.18127
3.04907
-1.09300
3.03774
-1.07252
-0.50263
-0.81150
0.35992
-0.64600
1.45657
-1.58808
-1.41187
-2.18121
3.04892
-1.09293
3.03780
-1.07247
-0.50261
-0.81151
0.35996
-0.64601
-0.04245
-0.00112
0.02894
-0.04382
-0.06556
-0.00052
4.67530
-0.11815
-1.52427
0.17073
0.20233
-0.36858
0.61744
4.67527
-0.11816
-1.52428
0.17075
0.20231
-0.36857
0.61745
-0.20190
0.00816
-0.16194
-0.12948
0.02136
-2.19279
-0.62514
-0.20031
0.27622
-0.58118
0.21792
-1.82293
0.32167
-2.19267
-0.62508
-0.20029
0.27620
-0.58116
0.21791
-1.82301
0.32164
0.64550
0.11580
-0.02438
0.08057
0.19538
0.08056
0.19537
-0.04119
-0.00323
-0.06530
-0.02547
0.01404
0.22352
0.48197
0.10716
0.22333
0.48190
0.10715
0.25684
-0.65068
-0.65069
0.31428
-0.06946
-0.11924
@ -139,42 +139,42 @@ POD_coefficients: 182
-0.12105
-0.03980
0.00295
-2.14418
-0.82348
-0.23085
0.24927
-0.36680
-2.14415
-0.82347
-0.23084
0.24926
-0.36679
0.16710
1.20412
0.47758
0.11105
-0.09588
1.20411
0.47757
0.11104
-0.09587
0.03722
-0.00309
-0.29879
0.06462
0.06463
0.10236
0.02276
-0.06012
0.02985
12.06883
3.39997
-0.85591
0.77482
12.06878
3.39996
-0.85590
0.77481
-1.13392
0.40511
-0.08007
-0.08006
0.07161
0.05978
0.02408
-0.06032
0.02407
-0.06031
0.02307
-10.24099
-2.49351
1.14055
-0.70456
0.99991
-0.33864
-10.24102
-2.49354
1.14053
-0.70454
0.99990
-0.33863
2.43470
1.16557
0.23708

726
examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod
View File

@ -1,387 +1,387 @@
# Displaced_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
1 64 -754.2481472 -754.220443 0.000432878647 8.011515834 8.398670477 0.06376622696
2 64 -753.8045632 -753.865255 0.0009483097131 9.036675774 9.134430545 0.07283332162
3 64 -754.1013217 -754.0221 0.001237838955 8.637025552 9.017261102 0.06364801845
4 64 -754.2847418 -754.279613 8.013718275e-05 8.107731849 8.381725092 0.06510174989
5 64 -753.8382047 -753.777209 0.0009530575679 9.104259968 9.478314477 0.07200165786
6 64 -754.0793452 -754.048643 0.0004797226244 8.15219943 8.465317938 0.06707941457
7 64 -754.3310533 -754.317603 0.0002101611983 7.944092743 8.127690491 0.0598717421
8 64 -754.0070861 -753.969161 0.0005925790606 9.179445145 9.425464952 0.0669531693
9 64 -754.1450608 -754.141988 4.801265115e-05 8.574171761 8.821346913 0.0662850685
1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471
2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622
3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016
4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527
5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218
6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664
7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847
8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977
9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -630.8081938 -631.019667 0.003916170342 15.97497551 16.625876 0.1021118916
11 54 -631.4580138 -631.719595 0.004844095768 15.24068929 15.58666626 0.1043856979
12 54 -631.1667566 -631.386255 0.004064784452 15.46091769 15.92378883 0.1062824096
13 54 -632.3004949 -632.575826 0.005098723389 14.42619872 14.55977162 0.09839146563
14 54 -630.0894754 -630.450212 0.006680307355 16.78432621 16.96340726 0.1085102112
15 54 -631.3402508 -631.669379 0.006094966574 15.82894227 16.05757315 0.1000888353
16 54 -632.0447351 -632.431277 0.007158183519 14.73098499 14.69810718 0.09621572626
17 54 -630.7186535 -630.960068 0.004470638037 15.62236563 15.99073148 0.1063789635
18 54 -623.3884971 -623.378198 0.0001907245745 23.9739314 24.67640432 0.151910464
10 54 -630.8081936 -631.019667 0.003916173668 15.97497492 16.625876 0.1021118884
11 54 -631.4580137 -631.719595 0.004844098796 15.24068909 15.58666626 0.1043856899
12 54 -631.1667565 -631.386255 0.004064786135 15.46091763 15.92378883 0.1062824237
13 54 -632.3004944 -632.575826 0.005098733889 14.42619736 14.55977162 0.09839143245
14 54 -630.0894752 -630.450212 0.006680311898 16.78432817 16.96340726 0.108510231
15 54 -631.3402507 -631.669379 0.006094968579 15.82894198 16.05757315 0.1000888506
16 54 -632.0447348 -632.431277 0.007158188469 14.73098392 14.69810718 0.09621570623
17 54 -630.7186534 -630.960068 0.004470640569 15.62236513 15.99073148 0.1063789504
18 54 -623.3884972 -623.378198 0.0001907256206 23.97393076 24.67640432 0.1519105242
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -556.0112403 -555.899463 0.002328694428 5.300795502 6.084617063 0.07215974899
20 48 -555.9884374 -555.922478 0.001374153876 5.509768181 6.297071211 0.08438722956
21 48 -555.8765555 -555.800269 0.001589302588 5.420813071 6.021098636 0.0740441058
22 48 -556.2511474 -556.196151 0.001145757436 4.541855801 5.127955094 0.06609446776
23 48 -555.6590667 -555.488929 0.003544534571 6.087062882 7.050223459 0.09107538803
24 48 -556.1020652 -556.027926 0.001544566317 5.048524332 5.611881174 0.06751576417
25 48 -556.0607472 -555.968399 0.001923919948 5.209757393 5.979217189 0.08024044371
26 48 -556.0598014 -556.047132 0.0002639450117 4.995520585 5.544452585 0.07745355873
27 48 -555.8256421 -555.747848 0.001620709666 5.762703213 6.47892568 0.08480569623
19 48 -556.0112402 -555.899463 0.002328692595 5.300795182 6.084617063 0.07215984282
20 48 -555.9884375 -555.922478 0.001374155755 5.509767105 6.297071211 0.08438733778
21 48 -555.8765557 -555.800269 0.001589305952 5.420812181 6.021098636 0.07404420713
22 48 -556.2511473 -556.196151 0.00114575707 4.54185517 5.127955094 0.06609457327
23 48 -555.6590667 -555.488929 0.003544534966 6.087062872 7.050223459 0.09107544933
24 48 -556.1020654 -556.027926 0.001544570012 5.048523316 5.611881174 0.06751585758
25 48 -556.0607473 -555.968399 0.001923922354 5.20975666 5.979217189 0.08024051191
26 48 -556.0598013 -556.047132 0.0002639447837 4.995519809 5.544452585 0.07745365182
27 48 -555.8256423 -555.747848 0.001620713741 5.762702449 6.47892568 0.08480579641
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.69025375 -23.689367 0.0004433771826 0.0006229112105 0.0006222748589 9.850666201e-07
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108 2 -23.68965306 -23.688764 0.0004445309599 0.0008936261428 0.0008910185183 1.309260409e-06
109 2 -23.69077552 -23.690011 0.0003822599475 0.000620379228 0.0006194287691 3.13320397e-07
110 2 -23.68867102 -23.687696 0.000487511551 0.00108606805 0.001087589996 1.326985668e-06
111 2 -23.69172933 -23.691019 0.0003551640965 0.000852012982 0.0008540035129 9.847228238e-07
112 2 -23.68991099 -23.689025 0.0004429972401 6.462272267e-07 0 2.557212251e-07
113 2 -23.69080506 -23.689952 0.0004265320817 7.01277621e-07 0 2.758977153e-07
114 2 -23.69152793 -23.69061 0.0004589649051 0.0008542964546 0.0008580011655 1.338538453e-06
115 2 -23.69153556 -23.690595 0.0004702784057 0.0008679746125 0.0008680069124 6.687400365e-07
116 2 -23.69117399 -23.690231 0.0004714925881 0.0005924022792 0.0005925892338 1.259966552e-07
117 2 -23.69139497 -23.690469 0.0004629847699 0.0008486905112 0.0008500294113 6.345373178e-07
118 2 -23.69122801 -23.690482 0.0003730074478 0.0008734799561 0.0008740102974 2.172848871e-07
119 2 -23.69055118 -23.689613 0.0004690900383 0.0008237357642 0.0008320192305 2.927979209e-06
120 2 -23.68847553 -23.687426 0.0005247674818 0.00109373942 0.00109577735 8.309003636e-07
121 2 -23.69041353 -23.689562 0.0004257635066 0.0006210722843 0.0006265237426 1.574787587e-06
122 2 -23.69137916 -23.6904 0.0004895816263 3.712921572e-07 0 1.509058152e-07
123 2 -23.69152028 -23.690561 0.0004796420104 0.0005964910689 0.0005982273815 1.201534101e-06
124 2 -23.69012376 -23.689107 0.0005083815771 0.0008124995056 0.0008180073349 1.978492784e-06
125 2 -23.69112303 -23.690145 0.0004890142327 0.0008742243294 0.0008740766557 1.981009549e-06
126 2 -23.6913827 -23.690482 0.0004503495661 0.0005944562314 0.0005939983165 2.226897955e-07
127 2 -23.69071568 -23.689864 0.0004258395345 0.0008855409145 0.0008860124153 7.974979118e-07
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.43709856 -46.437936 0.0002093607862 0.0008950069639 0.001265949446 0.00014645288
129 4 -46.4407039 -46.438504 0.0005499762008 0.0009975962519 0.001492549497 0.0001384059152
130 4 -46.43497365 -46.436378 0.0003510864247 0.0005521287676 0.000810592376 9.989133618e-05
131 4 -46.44077416 -46.441551 0.0001942104681 0.001132199596 0.001283675193 6.296936629e-05
132 4 -46.41517162 -46.416957 0.0004463448378 0.0009179900553 0.001186145859 8.226326944e-05
133 4 -46.43849879 -46.440495 0.0004990517992 0.001000781417 0.001212440514 6.935588372e-05
134 4 -46.43777706 -46.437972 4.873490256e-05 0.00138927134 0.002358226452 0.0002414823489
135 4 -46.44772063 -46.44586 0.000465157386 0.00136379596 0.002033949852 0.0001874002421
136 4 -46.43566097 -46.435744 2.075827735e-05 0.0009531684674 0.001690849491 0.0002499302879
137 4 -46.43971511 -46.438209 0.000376526457 0.0008871623301 0.001160049999 6.827964949e-05
138 4 -46.42609454 -46.42629 4.886538837e-05 0.0005556353284 0.0005297018029 1.216519404e-05
139 4 -46.44149052 -46.443301 0.0004526200811 0.001132512463 0.001818421568 0.000173440937
140 4 -46.43896894 -46.439002 8.266155383e-06 0.001179880657 0.001416973535 6.937452079e-05
141 4 -46.43123555 -46.432438 0.0003006121016 0.001147767675 0.001010469198 6.00855647e-05
142 4 -46.41017483 -46.412654 0.0006197933404 0.001371500809 0.001801959766 0.0001610013996
143 4 -46.44246775 -46.443231 0.0001908117854 0.0008879102362 0.001691590967 0.0001867981406
144 4 -46.43057134 -46.431513 0.0002354138237 0.001455116625 0.001680544852 7.970575684e-05
145 4 -46.43314849 -46.435608 0.0006148768667 0.000895665876 0.0009593039143 1.661549997e-05
146 4 -46.43895751 -46.437689 0.0003171283787 0.00100164626 0.001217708504 8.864729618e-05
147 4 -46.4271122 -46.428447 0.000333700836 0.001053853134 0.002060081552 0.0002791877503
148 4 -46.43182739 -46.432255 0.0001069034255 0.0007125262079 0.0006274201144 7.371637711e-05
149 4 -46.44177162 -46.442315 0.0001358440131 0.001140465627 0.002424436842 0.0003371033714
150 4 -46.43717254 -46.436613 0.00013988503 0.0005515475841 0.0005321240457 4.259816518e-05
151 4 -46.43004027 -46.430825 0.0001961834429 0.001008903702 0.001399987143 0.0001075253971
152 4 -46.43208405 -46.43312 0.0002589887322 0.0005518532332 0.0007272771136 5.274195959e-05
153 4 -46.43371444 -46.434347 0.0001581403392 0.0008969177378 0.001284451634 0.0001164511417
154 4 -46.42879982 -46.430573 0.0004432960729 0.000906977082 0.001315746176 0.000101426495
155 4 -46.44729801 -46.445665 0.0004082532009 0.001210140468 0.00180789159 0.0001638458025
156 4 -46.43544342 -46.435898 0.0001136443964 0.0008978241157 0.001869300939 0.0002335503126
157 4 -46.44021164 -46.442107 0.0004738408061 0.0007064281147 0.0006020930161 3.471672872e-05
158 4 -46.43498956 -46.434432 0.0001393899494 0.0009533490681 0.001092982159 7.242837806e-05
159 4 -46.43803609 -46.436308 0.0004320221423 0.00126366073 0.001839150891 0.0001727457783
160 4 -46.42268733 -46.423938 0.0003126669888 0.00101441306 0.001463463016 0.0001717552241
161 4 -46.4266292 -46.428115 0.0003714501571 0.000713621051 0.0008584497656 6.405718129e-05
162 4 -46.42531433 -46.4269 0.0003964181357 0.001206355828 0.001845719914 0.0002046485003
163 4 -46.42224821 -46.421142 0.0002765524583 0.001156356627 0.001309150106 4.994077722e-05
164 4 -46.4302643 -46.432233 0.0004921754603 0.0007882970956 0.0007253109678 2.466489314e-05
165 4 -46.43017473 -46.429408 0.0001916824322 0.0008990225148 0.001068327665 6.208645722e-05
166 4 -46.44541888 -46.445145 6.847025251e-05 0.001028606295 0.001776038288 0.0001975505647
167 4 -46.43410132 -46.435868 0.0004416697823 0.001266297643 0.002376074704 0.0003279005562
168 4 -46.43919494 -46.439663 0.0001170145226 0.0005441679468 0.001119403413 0.0001039536726
169 4 -46.425841 -46.428287 0.0006114989194 0.001286555364 0.001277000392 3.606398939e-05
170 4 -46.42254992 -46.424584 0.0005085199994 0.0007166930305 0.0008032957114 3.058243606e-05
171 4 -46.41053524 -46.413045 0.0006274394366 0.001077488371 0.001248322074 4.395079712e-05
172 4 -46.43440112 -46.436994 0.0006482190988 0.0009567640085 0.001331939188 0.0001491132982
173 4 -46.44377745 -46.443604 4.336214744e-05 0.0009956191012 0.001177046303 8.761435593e-05
174 4 -46.44028269 -46.439718 0.0001411735103 9.067058107e-07 0 2.475508509e-07
175 4 -46.43723549 -46.435527 0.0004271214273 0.001133621746 0.0009338393866 8.014342232e-05
176 4 -46.43396161 -46.434787 0.000206346793 0.001150112413 0.00117329195 4.934568198e-05
177 4 -46.43612253 -46.434929 0.0002983827897 0.00126752837 0.001349491756 5.093520889e-05
178 4 -46.4263849 -46.426499 2.852438472e-05 0.00116486029 0.001248937949 4.347942916e-05
179 4 -46.43717201 -46.437025 3.675328179e-05 0.0007725505405 0.000938418883 6.831038299e-05
180 4 -46.42818949 -46.428937 0.0001868772576 0.001151244674 0.001286352984 4.994267648e-05
181 4 -46.44116365 -46.442516 0.0003380871836 0.0007032397851 0.00094855469 0.000108860247
182 4 -46.42978257 -46.428736 0.0002616428724 0.001009630674 0.001424321593 0.0001089613873
183 4 -46.4330555 -46.433359 7.587404587e-05 0.001156683893 0.001276381604 4.128745079e-05
184 4 -46.44006476 -46.438799 0.0003164399131 0.00077530058 0.0008186940821 3.548757014e-05
185 4 -46.44169053 -46.441993 7.56163384e-05 0.00089709826 0.001887735151 0.0002223394804
186 4 -46.43727222 -46.439033 0.0004401946016 0.0007708729818 0.000821568013 4.106996789e-05
187 4 -46.43632517 -46.436967 0.0001604566896 0.001052391477 0.001482323514 0.0001388089565
188 4 -46.42718258 -46.427245 1.560532419e-05 0.001072420277 0.001293885621 7.709426663e-05
189 4 -46.43874842 -46.438046 0.0001756037963 0.001260672867 0.001627288542 0.0001002071221
190 4 -46.41877428 -46.420083 0.0003271802701 0.001421603279 0.002395244873 0.0003233098152
191 4 -46.44621446 -46.445247 0.0002418657003 0.0009904394241 0.001219330964 5.687282586e-05
192 4 -46.44511465 -46.446044 0.0002323375027 0.0008790854328 0.001305329077 0.0001107509732
193 4 -46.43564394 -46.434472 0.0002929854468 0.000890379659 0.0008323340675 4.74367442e-05
194 4 -46.44317176 -46.44458 0.0003520591962 0.0007034026736 0.0009744208536 5.171995768e-05
195 4 -46.44087096 -46.441776 0.0002262602938 0.001139224838 0.001339231869 8.76503438e-05
196 4 -46.43719327 -46.436389 0.0002010667423 0.001277510445 0.001786741168 0.0001303764991
197 4 -46.44563998 -46.446416 0.0001940059254 0.000700740104 0.0006588778339 5.645509829e-05
198 4 -46.44980867 -46.449806 6.668270682e-07 0.001232829551 0.002135055034 0.0002384852123
199 4 -46.42466673 -46.427189 0.0006305678352 0.001011828638 0.001050788276 2.797042143e-05
200 4 -46.42588993 -46.427857 0.0004917683925 0.001010915952 0.001487666629 0.000139846231
201 4 -46.44273694 -46.44004 0.0006742342567 0.0007050806848 0.000757202747 2.506438753e-05
202 4 -46.43659247 -46.437214 0.0001553824576 0.0008924055345 0.001505586265 0.0001475569787
203 4 -46.42189525 -46.422628 0.0001831862741 0.0009120251272 0.001601713458 0.0002207349602
204 4 -46.44387015 -46.443535 8.378738368e-05 0.001253189658 0.001590304373 0.0001006142972
205 4 -46.4386991 -46.439922 0.0003057240413 0.001138309845 0.001530493385 0.0001018465648
206 4 -46.4373267 -46.437675 8.707544081e-05 0.001448338153 0.002440246094 0.0003149338046
207 4 -46.44459349 -46.445558 0.0002411269773 0.0008716909659 0.00113392416 7.561306893e-05
208 4 -46.43888137 -46.439106 5.615764032e-05 0.00125980286 0.001830731002 0.0001709218352
209 4 -46.44452219 -46.443073 0.0003622978552 0.0005355242845 0.0005766870902 1.791302689e-05
210 4 -46.4407283 -46.4397 0.0002570746895 0.0008912607081 0.001204174406 7.190919394e-05
211 4 -46.43632905 -46.436374 1.12364917e-05 0.001004542642 0.001461656594 0.0001640756794
212 4 -46.42622448 -46.426557 8.313014801e-05 0.0009090512398 0.001359624213 9.618639594e-05
213 4 -46.43334095 -46.434009 0.0001670120188 0.001064728061 0.001391131194 0.0001118378765
214 4 -46.43528491 -46.436262 0.0002442731371 0.001381672642 0.002503347159 0.0002862584618
215 4 -46.43302208 -46.434505 0.0003707291725 0.001050896636 0.001041637173 1.894962725e-05
216 4 -46.43866543 -46.438768 2.564235608e-05 0.001038219926 0.001098285027 4.514324818e-05
217 4 -46.43867092 -46.440254 0.0003957698516 0.0005510968113 0.0006069892915 4.78369475e-05
218 4 -46.42481602 -46.42286 0.0004890061896 0.0005673663294 0.0007365242698 6.506182867e-05
219 4 -46.4170721 -46.418078 0.0002514755099 0.001292943249 0.002028412187 0.0002017017451
220 4 -46.44058129 -46.440513 1.707152767e-05 0.000891717533 0.001158189967 9.459253717e-05
221 4 -46.40786733 -46.409824 0.0004891671106 0.0009159951751 0.001759573812 0.000202740132
222 4 -46.44176166 -46.440329 0.0003581638548 0.0007050795634 0.0009534044263 7.330926422e-05
223 4 -46.43764613 -46.43773 2.096659003e-05 0.0007747189407 0.000926180328 6.358609944e-05
224 4 -46.41646674 -46.416525 1.456470228e-05 0.0007183861402 0.0007573664899 3.367542372e-05
225 4 -46.44086815 -46.440293 0.0001437863411 0.0008909038159 0.0007725386722 2.803815795e-05
226 4 -46.44027214 -46.43839 0.0004705354103 0.0007078630658 0.0005612022808 3.305838607e-05
227 4 -46.44117429 -46.438916 0.0005645725036 0.0008843770876 0.001650878554 0.0001728223411
128 4 -46.43709855 -46.437936 0.0002093612883 0.0008950060736 0.001265949446 0.000146452977
129 4 -46.4407039 -46.438504 0.0005499748573 0.000997595139 0.001492549497 0.0001384061782
130 4 -46.43497365 -46.436378 0.0003510862834 0.0005521282519 0.000810592376 9.989142068e-05
131 4 -46.44077415 -46.441551 0.0001942119059 0.001132198228 0.001283675193 6.296962032e-05
132 4 -46.41517164 -46.416957 0.0004463405792 0.0009179900208 0.001186145859 8.226328068e-05
133 4 -46.43849879 -46.440495 0.0004990525813 0.001000780392 0.001212440514 6.935589607e-05
134 4 -46.43777706 -46.437972 4.873549652e-05 0.001389269894 0.002358226452 0.0002414826841
135 4 -46.44772061 -46.44586 0.0004651531137 0.001363793596 0.002033949852 0.0001874007898
136 4 -46.43566097 -46.435744 2.075817254e-05 0.000953167535 0.001690849491 0.0002499304679
137 4 -46.4397151 -46.438209 0.00037652527 0.0008871613375 0.001160049999 6.827988406e-05
138 4 -46.42609455 -46.42629 4.886318637e-05 0.0005556350354 0.0005297018029 1.216514421e-05
139 4 -46.44149051 -46.443301 0.000452621879 0.001132511065 0.001818421568 0.0001734412183
140 4 -46.43896893 -46.439002 8.267057767e-06 0.00117987933 0.001416973535 6.937475084e-05
141 4 -46.43123556 -46.432438 0.0003006109725 0.001147766863 0.001010469198 6.008541597e-05
142 4 -46.41017485 -46.412654 0.0006197881873 0.001371501038 0.001801959766 0.0001610014005
143 4 -46.44246774 -46.443231 0.0001908139315 0.0008879090598 0.001691590967 0.0001867981606
144 4 -46.43057135 -46.431513 0.0002354125917 0.001455115673 0.001680544852 7.970584941e-05
145 4 -46.43314849 -46.435608 0.0006148762889 0.000895665118 0.0009593039143 1.661567686e-05
146 4 -46.43895751 -46.437689 0.0003171274211 0.001001645194 0.001217708504 8.864742137e-05
147 4 -46.42711221 -46.428447 0.0003336986888 0.001053852558 0.002060081552 0.0002791878112
148 4 -46.43182739 -46.432255 0.0001069024683 0.0007125257042 0.0006274201144 7.371629444e-05
149 4 -46.44177162 -46.442315 0.0001358457811 0.001140464208 0.002424436842 0.0003371036569
150 4 -46.43717254 -46.436613 0.0001398846117 0.0005515470177 0.0005321240457 4.259807028e-05
151 4 -46.43004027 -46.430825 0.0001961820031 0.001008903044 0.001399987143 0.0001075255526
152 4 -46.43208405 -46.43312 0.0002589878074 0.0005518527942 0.0007272771136 5.274203403e-05
153 4 -46.43371444 -46.434347 0.0001581399218 0.0008969170063 0.001284451634 0.0001164513128
154 4 -46.42879982 -46.430573 0.0004432945175 0.0009069765603 0.001315746176 0.0001014266169
155 4 -46.447298 -46.445665 0.0004082491075 0.001210138531 0.00180789159 0.0001638463617
156 4 -46.43544342 -46.435898 0.0001136443164 0.0008978232764 0.001869300939 0.0002335504189
157 4 -46.44021163 -46.442107 0.0004738420888 0.0007064273171 0.0006020930161 3.471659428e-05
158 4 -46.43498956 -46.434432 0.0001393900254 0.0009533481634 0.001092982159 7.242855195e-05
159 4 -46.43803609 -46.436308 0.0004320214507 0.001263659401 0.001839150891 0.0001727461182
160 4 -46.42268734 -46.423938 0.0003126639814 0.001014412723 0.001463463016 0.0001717552705
161 4 -46.42662921 -46.428115 0.0003714479779 0.0007136207343 0.0008584497656 6.405723356e-05
162 4 -46.42531434 -46.4269 0.0003964157023 0.001206355291 0.001845719914 0.0002046485935
163 4 -46.42224822 -46.421142 0.0002765553485 0.001156356337 0.001309150106 4.994080216e-05
164 4 -46.4302643 -46.432233 0.0004921740977 0.0007882965793 0.0007253109678 2.466489667e-05
165 4 -46.43017474 -46.429408 0.0001916838665 0.0008990219519 0.001068327665 6.20865224e-05
166 4 -46.44541887 -46.445145 6.846696931e-05 0.001028604655 0.001776038288 0.0001975508878
167 4 -46.43410132 -46.435868 0.0004416694333 0.00126629656 0.002376074704 0.000327900749
168 4 -46.43919494 -46.439663 0.000117015505 0.0005441673063 0.001119403413 0.0001039537782
169 4 -46.42584101 -46.428287 0.0006114965752 0.001286554786 0.001277000392 3.606394767e-05
170 4 -46.42254993 -46.424584 0.0005085169742 0.0007166928162 0.0008032957114 3.058247108e-05
171 4 -46.41053526 -46.413045 0.0006274343113 0.001077488513 0.001248322074 4.395077903e-05
172 4 -46.43440112 -46.436994 0.0006482188049 0.0009567631791 0.001331939188 0.0001491134555
173 4 -46.44377744 -46.443604 4.335960636e-05 0.0009956177543 0.001177046303 8.761451233e-05
174 4 -46.44028269 -46.439718 0.0001411721588 9.067047531e-07 0 2.475505668e-07
175 4 -46.43723548 -46.435527 0.0004271210489 0.001133620592 0.0009338393866 8.014318869e-05
176 4 -46.43396161 -46.434787 0.0002063463028 0.001150111497 0.00117329195 4.934566521e-05
177 4 -46.43612253 -46.434929 0.0002983827305 0.001267527163 0.001349491756 5.093505267e-05
178 4 -46.42638491 -46.426499 2.852212041e-05 0.001164859731 0.001248937949 4.347948673e-05
179 4 -46.43717201 -46.437025 3.675291261e-05 0.0007725497049 0.000938418883 6.831038145e-05
180 4 -46.4281895 -46.428937 0.0001868753733 0.001151244017 0.001286352984 4.994280583e-05
181 4 -46.44116364 -46.442516 0.0003380888012 0.0007032389703 0.00094855469 0.000108860383
182 4 -46.42978258 -46.428736 0.000261644323 0.001009630039 0.001424321593 0.0001089615374
183 4 -46.43305551 -46.433359 7.587324757e-05 0.001156683005 0.001276381604 4.128762871e-05
184 4 -46.44006475 -46.438799 0.0003164387002 0.0007752996484 0.0008186940821 3.548756759e-05
185 4 -46.44169053 -46.441993 7.561811334e-05 0.0008970971352 0.001887735151 0.000222339744
186 4 -46.43727222 -46.439033 0.0004401950631 0.0007708721421 0.000821568013 4.107006528e-05
187 4 -46.43632517 -46.436967 0.0001604569693 0.001052390429 0.001482323514 0.0001388091175
188 4 -46.42718259 -46.427245 1.560321473e-05 0.001072419719 0.001293885621 7.709436807e-05
189 4 -46.43874841 -46.438046 0.0001756028841 0.001260671466 0.001627288542 0.0001002073731
190 4 -46.41877429 -46.420083 0.0003271766028 0.001421603027 0.002395244873 0.0003233098337
191 4 -46.44621445 -46.445247 0.0002418621169 0.0009904379233 0.001219330964 5.687300364e-05
192 4 -46.44511464 -46.446044 0.0002323405647 0.0008790841215 0.001305329077 0.0001107509546
193 4 -46.43564394 -46.434472 0.0002929855068 0.0008903788205 0.0008323340675 4.743676385e-05
194 4 -46.44317175 -46.44458 0.0003520614781 0.0007034017538 0.0009744208536 5.172011109e-05
195 4 -46.44087095 -46.441776 0.0002262619087 0.001139223456 0.001339231869 8.765048343e-05
196 4 -46.43719327 -46.436389 0.0002010663787 0.001277509155 0.001786741168 0.0001303767139
197 4 -46.44563996 -46.446416 0.0001940092562 0.000700739078 0.0006588778339 5.645492682e-05
198 4 -46.44980864 -46.449806 6.612381167e-07 0.001232827144 0.002135055034 0.000238485636
199 4 -46.42466674 -46.427189 0.000630565232 0.001011828268 0.001050788276 2.797047063e-05
200 4 -46.42588994 -46.427857 0.0004917661001 0.00101091552 0.001487666629 0.0001398462851
201 4 -46.44273693 -46.44004 0.0006742322248 0.0007050797939 0.000757202747 2.506453736e-05
202 4 -46.43659247 -46.437214 0.0001553826468 0.0008924047139 0.001505586265 0.0001475570783
203 4 -46.42189527 -46.422628 0.0001831832406 0.0009120248401 0.001601713458 0.000220735026
204 4 -46.44387014 -46.443535 8.378488419e-05 0.001253187877 0.001590304373 0.0001006146179
205 4 -46.4386991 -46.439922 0.0003057250066 0.001138308596 0.001530493385 0.0001018467448
206 4 -46.4373267 -46.437675 8.707593122e-05 0.001448336679 0.002440246094 0.0003149340449
207 4 -46.44459348 -46.445558 0.0002411298298 0.0008716896548 0.00113392416 7.56133778e-05
208 4 -46.43888137 -46.439106 5.615857123e-05 0.001259801506 0.001830731002 0.0001709221809
209 4 -46.44452218 -46.443073 0.0003622950507 0.0005355234286 0.0005766870902 1.79131694e-05
210 4 -46.44072829 -46.4397 0.0002570731957 0.0008912596243 0.001204174406 7.190944969e-05
211 4 -46.43632905 -46.436374 1.123662554e-05 0.001004541694 0.001461656594 0.0001640759015
212 4 -46.42622449 -46.426557 8.312803221e-05 0.0009090508284 0.001359624213 9.61864457e-05
213 4 -46.43334095 -46.434009 0.0001670113496 0.001064727188 0.001391131194 0.0001118380498
214 4 -46.43528491 -46.436262 0.0002442731151 0.001381671346 0.002503347159 0.0002862586044
215 4 -46.43302209 -46.434505 0.0003707284248 0.001050895839 0.001041637173 1.89496147e-05
216 4 -46.43866543 -46.438768 2.564310569e-05 0.001038218766 0.001098285027 4.514347826e-05
217 4 -46.43867092 -46.440254 0.0003957707004 0.0005510961941 0.0006069892915 4.783704875e-05
218 4 -46.42481604 -46.42286 0.0004890088296 0.0005673661233 0.0007365242698 6.506186378e-05
219 4 -46.41707211 -46.418078 0.0002514713405 0.001292943112 0.002028412187 0.0002017017778
220 4 -46.44058128 -46.440513 1.707010597e-05 0.0008917164568 0.001158189967 9.459267259e-05
221 4 -46.40786735 -46.409824 0.0004891615343 0.0009159953828 0.001759573812 0.0002027400844
222 4 -46.44176165 -46.440329 0.0003581620037 0.0007050786772 0.0009534044263 7.330941275e-05
223 4 -46.43764613 -46.43773 2.096713934e-05 0.0007747180798 0.000926180328 6.358620118e-05
224 4 -46.41646676 -46.416525 1.456051792e-05 0.0007183861299 0.0007573664899 3.367542767e-05
225 4 -46.44086814 -46.440293 0.0001437847792 0.0008909027165 0.0007725386722 2.803789995e-05
226 4 -46.44027214 -46.43839 0.0004705341364 0.000707862255 0.0005612022808 3.305825174e-05
227 4 -46.44117428 -46.438916 0.0005645709574 0.0008843760681 0.001650878554 0.0001728225821
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.9717069 -279.068761 0.00404391926 1.716819424 1.756353161 0.02195802218
229 24 -279.8354386 -279.784296 0.002130942461 0.8360145728 0.9057668891 0.02306494628
230 24 -279.9209209 -279.901657 0.0008026609487 0.2958422804 0.001565946359 0.01411643638
231 24 -279.6113308 -279.584238 0.001128866679 1.136927043 1.035572248 0.02681092445
232 24 -279.8354403 -279.784283 0.002131552239 0.8360109726 0.9056396189 0.02305364116
233 24 -279.3024349 -279.302158 1.15389183e-05 1.736731497 1.771965137 0.03376123991
234 24 -279.5958842 -279.55564 0.001676840548 1.457718116 1.405626506 0.02601748315
235 24 -279.1575826 -279.246939 0.003723184595 0.770179548 0.4813964151 0.04047316554
236 24 -279.3024375 -279.302157 1.16864783e-05 1.736734784 1.771953347 0.03376033333
237 24 -279.1575946 -279.246935 0.003722515487 0.7692669953 0.4809484798 0.04044513385
238 24 -279.9208867 -279.896025 0.001035902694 0.2963181355 0.01060549839 0.01410248897
239 24 -279.6115694 -279.584237 0.001138849003 1.137705295 1.035836121 0.02686759635
240 24 -279.064529 -279.124427 0.002495751338 1.763755321 1.809545887 0.03536476171
241 24 -279.3562359 -279.379366 0.0009637554492 1.070359138 0.8982692706 0.0358635993
242 24 -279.3561337 -279.37937 0.0009681786643 1.070186245 0.898081355 0.0358232872
243 24 -279.0645273 -279.124427 0.002495819274 1.763751787 1.809523374 0.03536501513
244 24 -279.9209209 -279.901657 0.0008026609487 0.2958422817 0.001570374478 0.01411414527
245 24 -279.8353689 -279.79264 0.00178037159 0.7694167822 0.8392614852 0.0236558205
246 24 -279.9208867 -279.896025 0.001035902694 0.2963181342 0.01060243293 0.01410272475
247 24 -279.0819586 -279.206496 0.005189058427 0.5487873888 0.005326518563 0.03225756879
248 24 -279.5958868 -279.55564 0.001676951748 1.457718296 1.4056319 0.02601845694
249 24 -279.8353873 -279.79264 0.00178113682 0.7694020155 0.8392625708 0.02365755133
228 24 -278.9717069 -279.068761 0.00404392159 1.716820058 1.756353161 0.02195806777
229 24 -279.8354387 -279.784296 0.002130947259 0.8360146768 0.9057668891 0.02306494032
230 24 -279.920921 -279.901657 0.0008026665456 0.2958425102 0.001565946359 0.01411644012
231 24 -279.6113309 -279.584238 0.001128868858 1.136927341 1.035572248 0.02681094686
232 24 -279.8354404 -279.784283 0.002131557037 0.8360110766 0.9056396189 0.0230536352
233 24 -279.3024349 -279.302158 1.153693867e-05 1.736732164 1.771965137 0.0337612822
234 24 -279.5958842 -279.55564 0.001676842348 1.457718728 1.405626506 0.02601747541
235 24 -279.1575825 -279.246939 0.003723188855 0.7701800349 0.4813964151 0.04047321686
236 24 -279.3024374 -279.302157 1.168449864e-05 1.736735452 1.771953347 0.03376037562
237 24 -279.1575945 -279.246935 0.003722519724 0.7692674812 0.4809484798 0.04044518496
238 24 -279.9208868 -279.896025 0.001035908286 0.2963183655 0.01060549839 0.01410249268
239 24 -279.6115694 -279.584237 0.001138851225 1.137705592 1.035836121 0.02686761868
240 24 -279.0645289 -279.124427 0.002495753535 1.763755884 1.809545887 0.03536481445
241 24 -279.3562358 -279.379366 0.0009637580399 1.070359709 0.8982692706 0.03586364626
242 24 -279.3561336 -279.37937 0.0009681812755 1.070186817 0.898081355 0.03582333417
243 24 -279.0645273 -279.124427 0.002495821471 1.76375235 1.809523374 0.03536506787
244 24 -279.920921 -279.901657 0.0008026665457 0.2958425115 0.001570374478 0.01411414901
245 24 -279.835369 -279.79264 0.001780376458 0.7694167211 0.8392614852 0.02365582641
246 24 -279.9208868 -279.896025 0.001035908286 0.2963183642 0.01060243293 0.01410272845
247 24 -279.0819585 -279.206496 0.005189062307 0.5487881184 0.005326518563 0.03225762846
248 24 -279.5958869 -279.55564 0.001676953548 1.457718908 1.4056319 0.0260184492
249 24 -279.8353874 -279.79264 0.00178114169 0.7694019544 0.8392625708 0.02365755724
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1958146 -345.175835 0.0006659864584 1.417829445 1.057395322 0.04924273748
251 30 -346.4091654 -346.361714 0.001581711979 1.014644572 1.220284939 0.04659092434
252 30 -345.9623041 -345.795524 0.005559336936 1.678459666 2.112860875 0.06265047424
253 30 -345.1047772 -345.164602 0.001994160927 1.817584783 1.765832199 0.05258063058
254 30 -346.5687925 -346.593523 0.0008243504234 0.526615619 0.01148867129 0.03755500926
255 30 -346.4165137 -346.396186 0.0006775891747 1.101956426 0.9954683928 0.04399108539
256 30 -345.2521555 -345.319406 0.002241683809 2.024013343 1.772040852 0.05936129699
257 30 -345.589853 -345.594794 0.0001646985577 2.048145282 1.516014157 0.06040129131
258 30 -346.0297766 -345.98566 0.001470552436 1.767328084 1.406252265 0.05243706594
259 30 -345.5053827 -345.383994 0.004046290074 1.336428926 0.963574308 0.05104902827
260 30 -346.5686342 -346.582564 0.0004643270312 0.526421098 0.0126740587 0.03760967886
261 30 -345.4208877 -345.452139 0.001041710894 3.011664848 2.787719406 0.06345658148
262 30 -346.5687922 -346.593523 0.0008243599182 0.5266289326 0.01148834 0.03755656502
263 30 -345.430312 -345.281949 0.004945434525 1.947208765 1.873142686 0.053370679
264 30 -345.9593202 -345.928661 0.001021972534 2.362723666 2.100874472 0.05002110354
265 30 -345.0137681 -345.111657 0.003262961904 3.19378194 3.358068319 0.06536435322
266 30 -346.4078756 -346.367123 0.001358420396 1.085590777 1.335797131 0.0463923468
267 30 -346.5685864 -346.582565 0.0004659541923 0.526487562 0.01254743735 0.03760886314
268 30 -344.8663405 -344.91356 0.001573981775 2.930409375 3.441834403 0.06927000066
269 30 -345.9709086 -345.836703 0.004473518532 1.391835048 1.608769148 0.05570544383
270 30 -345.0229889 -344.984307 0.001289397716 2.372018184 2.542628782 0.05571761863
271 30 -346.4089445 -346.393931 0.0005004510892 1.297845768 1.211680725 0.04319346136
250 30 -345.1958147 -345.175835 0.0006659891847 1.417828523 1.057395322 0.04924265533
251 30 -346.4091655 -346.361714 0.00158171544 1.014644749 1.220284939 0.04659092137
252 30 -345.9623041 -345.795524 0.00555933642 1.67846042 2.112860875 0.06265038152
253 30 -345.1047773 -345.164602 0.001994155137 1.81758407 1.765832199 0.05258058282
254 30 -346.5687926 -346.593523 0.0008243469243 0.5266157132 0.01148867129 0.03755503081
255 30 -346.4165138 -346.396186 0.000677592277 1.101956155 0.9954683928 0.04399110273
256 30 -345.2521555 -345.319406 0.002241683384 2.024012114 1.772040852 0.05936121329
257 30 -345.5898529 -345.594794 0.0001647017128 2.048144748 1.516014157 0.06040124074
258 30 -346.0297766 -345.98566 0.001470553801 1.767327567 1.406252265 0.0524370388
259 30 -345.5053827 -345.383994 0.004046291647 1.336428827 0.963574308 0.05104898331
260 30 -346.5686343 -346.582564 0.0004643235194 0.5264211967 0.0126740587 0.03760970063
261 30 -345.4208874 -345.452139 0.001041721437 3.011664984 2.787719406 0.06345649604
262 30 -346.5687923 -346.593523 0.0008243564189 0.5266290267 0.01148834 0.03755658657
263 30 -345.4303119 -345.281949 0.004945431293 1.947208693 1.873142686 0.05337068276
264 30 -345.9593201 -345.928661 0.001021971125 2.36272379 2.100874472 0.0500210761
265 30 -345.0137679 -345.111657 0.003262969466 3.193781636 3.358068319 0.0653642582
266 30 -346.4078757 -346.367123 0.00135842305 1.085591177 1.335797131 0.04639233515
267 30 -346.5685865 -346.582565 0.000465950677 0.5264876602 0.01254743735 0.03760888491
268 30 -344.8663405 -344.91356 0.00157398253 2.930409434 3.441834403 0.06926997464
269 30 -345.9709087 -345.836703 0.00447352268 1.391835322 1.608769148 0.05570538969
270 30 -345.0229889 -344.984307 0.001289396737 2.372017585 2.542628782 0.05571754983
271 30 -346.4089446 -346.393931 0.0005004538568 1.297845709 1.211680725 0.04319349627
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1105.559727 -1105.601723 0.0004199621562 30.70196159 31.39853886 0.2273901761
273 100 -1099.629534 -1099.673012 0.0004347785817 31.98646994 32.03167218 0.2226202016
274 100 -1121.431679 -1121.31506 0.00116618843 21.23863162 20.81076453 0.2037539128
272 100 -1105.559726 -1105.601723 0.0004199685213 30.70196318 31.39853886 0.2273901981
273 100 -1099.629534 -1099.673012 0.0004347839505 31.9864667 32.03167218 0.2226202822
274 100 -1121.431681 -1121.31506 0.001166208152 21.23863487 20.81076453 0.2037539182
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.920887 -279.911828 0.0003774582877 0.296318976 0.002753093533 0.01433130935
276 48 -554.2414783 -555.359452 0.02329111953 1.363107902 0.003020630398 0.05738245019
277 40 -459.5808403 -459.216162 0.009116956759 3.331496434 5.0461364 0.07877996941
278 40 -460.5932469 -461.144076 0.01377072696 0.8854449659 0.005582740008 0.038133369
279 24 -279.8214986 -279.635146 0.007764690787 0.9820124065 1.288799837 0.01857538165
280 30 -346.5687933 -346.592525 0.0007910579571 0.5266150861 0.008446203407 0.0372663318
281 30 -346.0051974 -345.744506 0.008689713287 2.266737978 3.124961367 0.06591071604
275 24 -279.9208871 -279.911828 0.0003774638802 0.296319206 0.002753093533 0.01433131366
276 48 -554.2414777 -555.359452 0.02329113138 1.363109763 0.003020630398 0.05738251122
277 40 -459.5808396 -459.216162 0.009116939427 3.331498127 5.0461364 0.07877996732
278 40 -460.5932468 -461.144076 0.01377073069 0.885446861 0.005582740008 0.03813346389
279 24 -279.8214987 -279.635146 0.007764695863 0.9820115882 1.288799837 0.01857542284
280 30 -346.5687934 -346.592525 0.000791054458 0.5266151802 0.008446203407 0.03726635334
281 30 -346.0051972 -345.744506 0.008689705343 2.2667395 3.124961367 0.06591070418
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -67.00264021 -66.990732 0.001488526609 8.433430035e-15 0 1.336965839e-15
283 8 -72.95775647 -72.957807 6.315792708e-06 7.088626003e-14 0 1.005062642e-14
284 8 -94.15079086 -94.145745 0.0006307320023 2.170402335e-14 0 2.708210899e-15
285 8 -94.55576983 -94.554682 0.0001359786018 1.474084452e-14 0 1.937237964e-15
286 8 -79.41650977 -79.438363 0.002731654212 4.302362058e-14 0 6.723860473e-15
287 8 -69.63190553 -69.627817 0.0005110666829 3.590070062e-15 0 6.247172918e-16
288 8 -82.61402432 -82.604907 0.001139664905 9.096009272e-15 0 1.352072389e-15
289 8 14.88715334 14.89048 0.000415832519 3.320038954e-13 0 5.493357866e-14
290 8 -94.35602702 -94.367599 0.001446498011 1.908238335e-14 0 2.545843969e-15
291 8 -89.24943612 -89.248227 0.0001511402674 7.54841953e-15 0 1.151856388e-15
292 8 -87.22359372 -87.211997 0.001449590334 7.232075279e-15 0 1.256228917e-15
293 8 -93.64917611 -93.66897 0.002474235724 2.562826486e-15 0 4.045871452e-16
294 8 -7.97497105 -7.989166 0.001774368715 5.698724164e-13 0 8.465276413e-14
295 8 -84.99735716 -84.982834 0.001815394965 1.485442001e-15 0 2.388135985e-16
296 8 -92.51696416 -92.536373 0.002426104852 4.224677842e-14 0 7.148795445e-15
297 8 -26.79883499 -26.77612 0.002839373384 3.772762505e-13 0 5.060034838e-14
298 8 -77.53738459 -77.544107 0.0008403016067 4.809154091e-15 0 8.572425177e-16
299 8 -80.11476755 -80.114217 6.88189531e-05 5.306221667e-15 0 9.179578394e-16
300 8 -42.12903277 -42.143041 0.00175102934 1.938016048e-13 0 3.12814158e-14
301 8 -91.02990932 -91.040671 0.001345209538 7.38098726e-15 0 1.350193105e-15
302 8 -84.50933136 -84.499231 0.001262545442 4.180300391e-14 0 7.729855529e-15
303 8 -61.79844784 -61.825173 0.003340645524 1.168414611e-14 0 1.646613979e-15
304 8 -91.13057617 -91.156873 0.003287104192 3.607579674e-15 0 5.989900777e-16
305 8 -54.64916677 -54.658744 0.00119715387 1.601497784e-13 0 2.444645261e-14
306 8 -72.27319243 -72.277255 0.0005078214583 1.039035647e-15 0 1.511377828e-16
307 8 -74.91471811 -74.923334 0.001076985865 5.563241689e-15 0 9.461470959e-16
308 8 -64.81833246 -64.798066 0.002533307275 2.99850218e-14 0 4.936878452e-15
309 8 -93.03489705 -93.048342 0.001680619317 2.573747088e-14 0 3.514162457e-15
310 8 -64.39098034 -64.38702 0.0004950423838 2.536631397e-15 0 3.976130767e-16
311 8 -88.36401144 -88.352871 0.001392555055 1.89240372e-14 0 2.968102832e-15
282 8 -67.00264006 -66.990732 0.001488507429 1.215939804e-14 0 2.243358855e-15
283 8 -72.95775649 -72.957807 6.314313802e-06 8.336427488e-14 0 1.123457519e-14
284 8 -94.15079086 -94.145745 0.0006307320297 1.643238761e-14 0 2.292400473e-15
285 8 -94.55576973 -94.554682 0.0001359665592 8.781810015e-15 0 1.347934763e-15
286 8 -79.41651001 -79.438363 0.002731624081 2.791146139e-14 0 4.283068402e-15
287 8 -69.63190551 -69.627817 0.0005110639107 2.797159709e-15 0 4.945407509e-16
288 8 -82.61402421 -82.604907 0.001139651578 5.50518588e-15 0 8.533393899e-16
289 8 14.88715331 14.89048 0.0004158363277 2.277623074e-13 0 3.606918366e-14
290 8 -94.356027 -94.367599 0.001446500568 1.370656518e-14 0 1.897531383e-15
291 8 -89.24943611 -89.248227 0.0001511386032 1.664774127e-14 0 2.375992921e-15
292 8 -87.22359359 -87.211997 0.001449574005 7.983033839e-15 0 1.375635716e-15
293 8 -93.64917628 -93.66897 0.002474215442 2.161830962e-15 0 3.67529118e-16
294 8 -7.974970933 -7.989166 0.001774383436 5.099416125e-13 0 6.946546112e-14
295 8 -84.99735699 -84.982834 0.001815374179 2.170443421e-15 0 3.781697178e-16
296 8 -92.51696438 -92.536373 0.002426077641 3.718860295e-14 0 5.973231169e-15
297 8 -26.79883513 -26.77612 0.002839390901 2.233715834e-13 0 3.517493235e-14
298 8 -77.53738471 -77.544107 0.0008402860664 4.491324709e-15 0 6.054184931e-16
299 8 -80.11476756 -80.114217 6.882047834e-05 5.913998758e-15 0 9.669637776e-16
300 8 -42.12903277 -42.143041 0.00175102843 2.422750345e-13 0 3.585193613e-14
301 8 -91.02990945 -91.040671 0.001345193709 6.975614512e-15 0 1.271552308e-15
302 8 -84.50933128 -84.499231 0.001262535287 7.403156156e-14 0 1.406889651e-14
303 8 -61.79844785 -61.825173 0.00334064406 6.607450367e-15 0 1.159662644e-15
304 8 -91.13057634 -91.156873 0.003287081921 4.951266629e-15 0 8.926959288e-16
305 8 -54.64916673 -54.658744 0.001197159343 1.762087937e-13 0 2.65881147e-14
306 8 -72.27319254 -72.277255 0.000507807722 1.012753197e-15 0 1.548963504e-16
307 8 -74.91471828 -74.923334 0.001076965039 5.031158658e-15 0 8.218252467e-16
308 8 -64.81833234 -64.798066 0.002533292377 2.413198886e-14 0 3.886792508e-15
309 8 -93.03489737 -93.048342 0.001680578381 1.933770811e-14 0 2.823007783e-15
310 8 -64.39098016 -64.38702 0.0004950203573 5.491439235e-15 0 7.035387897e-16
311 8 -88.36401111 -88.352871 0.001392513469 2.448818319e-14 0 4.111150078e-15
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.76594323 -16.763625 0.00115911362 4.012577019e-16 0 1.272130549e-16
313 2 16.313727 16.314145 0.0002090020287 8.522977532e-13 0 2.912843577e-13
314 2 -21.21034402 -21.209071 0.0006365111695 6.872120685e-15 0 2.12792534e-15
315 2 -15.78459678 -15.780524 0.002036390743 5.336147029e-14 0 2.036655711e-14
316 2 -18.99841039 -19.002205 0.001897304912 2.239169155e-14 0 7.374370624e-15
317 2 -22.62451926 -22.620568 0.001975631086 1.859463356e-15 0 6.41269445e-16
318 2 4.098164524 4.096885 0.0006397617698 8.146391975e-14 0 2.873974207e-14
319 2 56.26275599 56.26276 2.005214956e-06 2.100111166e-12 0 7.880312523e-13
320 2 -22.58944013 -22.585113 0.002163562914 2.325595939e-15 0 9.205599246e-16
321 2 -21.79724013 -21.795501 0.0008695671552 1.041481514e-15 0 3.330669074e-16
322 2 33.11015633 33.110078 3.916334681e-05 1.075694196e-12 0 3.365178506e-13
323 2 -20.88315873 -20.885998 0.001419634749 1.267065587e-15 0 4.718447855e-16
324 2 -23.59568895 -23.601336 0.002823522575 5.608429792e-16 0 2.026949843e-16
325 2 -23.20858075 -23.207313 0.0006338753062 1.066968569e-15 0 3.531490757e-16
326 2 -19.89310508 -19.898089 0.00249195957 4.46325978e-15 0 1.79139111e-15
327 2 -23.40543387 -23.405474 2.006613724e-05 1.336732763e-15 0 4.332471881e-16
328 2 -4.783890308 -4.781324 0.00128315381 4.858288506e-14 0 1.599530693e-14
329 2 -18.86311292 -18.864936 0.000911541058 7.981839547e-16 0 2.821816854e-16
330 2 -17.81642586 -17.813086 0.001669930954 5.796780374e-16 0 1.700029006e-16
331 2 -11.19369733 -11.197201 0.001751837462 3.311244624e-14 0 1.066912762e-14
332 2 -23.68308621 -23.696705 0.006809392594 1.693791366e-15 0 6.36788076e-16
312 2 -16.76594324 -16.763625 0.001159120926 6.976263305e-16 0 2.428612866e-16
313 2 16.313727 16.314145 0.0002090019872 8.554299543e-13 0 3.258747439e-13
314 2 -21.21034404 -21.209071 0.0006365184639 6.640073969e-15 0 2.236638531e-15
315 2 -15.78459679 -15.780524 0.002036394156 5.203101774e-14 0 1.833927975e-14
316 2 -18.99841037 -19.002205 0.001897313323 1.54524867e-14 0 5.273488075e-15
317 2 -22.62451928 -22.620568 0.001975641435 2.616505909e-15 0 8.627358087e-16
318 2 4.098164524 4.096885 0.0006397621932 1.343238339e-13 0 4.308474873e-14
319 2 56.26275599 56.26276 2.005140033e-06 4.519068948e-12 0 1.619606237e-12
320 2 -22.58944013 -22.585113 0.002163564374 5.342497709e-16 0 1.665334537e-16
321 2 -21.79724015 -21.795501 0.0008695727187 1.356336346e-15 0 5.088522196e-16
322 2 33.11015633 33.110078 3.916319966e-05 9.447550921e-13 0 3.146094496e-13
323 2 -20.88315873 -20.885998 0.001419633105 7.79136136e-16 0 2.683038976e-16
324 2 -23.59568896 -23.601336 0.002823519876 1.786193989e-15 0 4.786425072e-16
325 2 -23.20858072 -23.207313 0.0006338593044 1.587616402e-15 0 5.168500994e-16
326 2 -19.89310508 -19.898089 0.002491959911 5.484204741e-15 0 2.212350673e-15
327 2 -23.40543383 -23.405474 2.008348612e-05 1.53358588e-15 0 5.31475905e-16
328 2 -4.78389031 -4.781324 0.001283154883 1.032154003e-13 0 2.824014171e-14
329 2 -18.86311291 -18.864936 0.0009115426575 7.879846534e-16 0 3.053113318e-16
330 2 -17.81642586 -17.813086 0.001669928234 3.605555037e-16 0 9.945747929e-17
331 2 -11.19369732 -11.197201 0.001751838472 4.930421981e-14 0 1.82568081e-14
332 2 -23.68308621 -23.696705 0.00680939721 1.854348399e-15 0 6.493648212e-16
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.07363596 -19.075994 0.0005895101293 4.744184646e-14 0 1.121839347e-14
334 4 -34.87911157 -34.873619 0.001373141693 4.002966042e-16 0 9.251858539e-17
335 4 -43.95312198 -43.950003 0.0007797443801 1.487847762e-15 0 3.765795546e-16
336 4 -40.99484537 -40.991909 0.0007340918731 1.024027935e-14 0 2.497098304e-15
337 4 -43.44688586 -43.453929 0.001760783937 2.080760694e-14 0 5.916112349e-15
338 4 -42.69057262 -42.686077 0.00112390432 1.998733218e-15 0 4.943600506e-16
339 4 -33.22567661 -33.224653 0.0002559021662 4.260079648e-16 0 1.055290115e-16
340 4 -26.86518981 -26.862709 0.000620202298 3.30154489e-14 0 8.689119658e-15
341 4 -25.52095377 -25.519883 0.0002676914907 2.917844077e-16 0 6.909981846e-17
342 4 3.462101341 3.463071 0.000242414808 1.321700604e-13 0 2.977725127e-14
343 4 -31.59322684 -31.59595 0.0006807907753 4.683657011e-16 0 9.150666336e-17
344 4 -45.10086836 -45.100466 0.0001005902169 3.741584228e-15 0 7.967661255e-16
345 4 -46.05341338 -46.052258 0.0002888450905 1.018058058e-15 0 2.094678597e-16
346 4 -29.99832748 -30.001189 0.0007153788568 3.4163484e-16 0 8.745897525e-17
347 4 -22.85257324 -22.8504 0.0005433091987 3.959731956e-16 0 9.945747929e-17
348 4 -9.165925325 -9.164691 0.0003085812783 8.013605855e-14 0 2.041068414e-14
349 4 -24.14844551 -24.150343 0.0004743736101 4.96955133e-16 0 1.089984584e-16
350 4 -46.43546878 -46.426795 0.002168446192 2.711261249e-15 0 7.569176767e-16
351 4 -28.45126718 -28.451145 3.054605655e-05 2.111630941e-15 0 5.944319111e-16
352 4 40.34134283 40.341566 5.579175618e-05 3.840031105e-13 0 9.119107921e-14
353 4 19.618876 19.617912 0.0002410012157 2.106620358e-13 0 5.32965743e-14
354 4 -26.95747281 -26.954384 0.0007722034486 3.954560803e-16 0 9.36750677e-17
355 4 -46.33491992 -46.323696 0.002805981158 1.837536497e-15 0 4.186465989e-16
356 4 -45.83316796 -45.828947 0.001055241196 4.737632476e-15 0 1.163348931e-15
357 4 -38.1605867 -38.16029 7.417568812e-05 5.172153026e-16 0 1.306825019e-16
358 4 -32.91257357 -32.919741 0.001791856518 8.893846158e-14 0 2.52645127e-14
359 4 -41.2675263 -41.272675 0.001287175541 1.617292819e-15 0 4.076848632e-16
360 4 -39.74460495 -39.753322 0.00217926144 9.335257346e-16 0 2.214144389e-16
361 4 -37.55548159 -37.547435 0.002011648542 1.092190914e-14 0 2.878701328e-15
362 4 -36.53186903 -36.52595 0.001479758697 3.465281115e-16 0 8.789265612e-17
363 4 -45.01550144 -45.016087 0.0001463897866 2.17774065e-15 0 5.874930172e-16
333 4 -19.07363593 -19.075994 0.0005895165228 4.539228243e-14 0 9.571047658e-15
334 4 -34.87911159 -34.873619 0.001373146366 4.198460887e-16 0 9.425330886e-17
335 4 -43.95312211 -43.950003 0.0007797776247 2.024630393e-15 0 4.763261544e-16
336 4 -40.99484531 -40.991909 0.0007340787492 7.390350347e-15 0 1.496325488e-15
337 4 -43.44688588 -43.453929 0.001760780713 4.008514517e-15 0 1.003087756e-15
338 4 -42.69057262 -42.686077 0.00112390473 2.201304978e-15 0 5.507566336e-16
339 4 -33.2256766 -33.224653 0.0002559009775 2.053725049e-16 0 5.088522196e-17
340 4 -26.86518979 -26.862709 0.0006201985978 3.140235603e-14 0 7.073764388e-15
341 4 -25.52095379 -25.519883 0.000267698747 6.385007894e-16 0 1.350193105e-16
342 4 3.462101351 3.463071 0.0002424122902 9.859120235e-14 0 2.313607928e-14
343 4 -31.59322682 -31.59595 0.0006807955537 2.683163594e-16 0 6.85215773e-17
344 4 -45.10086835 -45.100466 0.0001005869681 1.851345213e-15 0 4.233676619e-16
345 4 -46.05341345 -46.052258 0.0002888617397 5.706396539e-16 0 1.230208065e-16
346 4 -29.99832747 -30.001189 0.000715381888 4.217055326e-16 0 9.772275581e-17
347 4 -22.85257323 -22.8504 0.0005433065144 5.289057803e-16 0 1.249000903e-16
348 4 -9.165925355 -9.164691 0.0003085886251 6.994099953e-14 0 1.740903428e-14
349 4 -24.14844551 -24.150343 0.0004743734227 3.331030455e-16 0 7.459310947e-17
350 4 -46.43546878 -46.426795 0.002168446119 3.110946892e-15 0 8.45388574e-16
351 4 -28.4512672 -28.451145 3.054899355e-05 7.027034849e-15 0 2.024133176e-15
352 4 40.34134283 40.341566 5.579222461e-05 4.132267104e-13 0 1.032726433e-13
353 4 19.61887601 19.617912 0.0002410019119 1.957059783e-13 0 4.973561211e-14
354 4 -26.95747285 -26.954384 0.0007722115981 4.151755412e-16 0 1.006139616e-16
355 4 -46.33491981 -46.323696 0.002805952031 2.472781231e-15 0 6.375108774e-16
356 4 -45.83316789 -45.828947 0.001055221357 1.149213664e-14 0 3.283108739e-15
357 4 -38.16058672 -38.16029 7.417901943e-05 5.394515869e-16 0 1.214306433e-16
358 4 -32.91257361 -32.919741 0.001791847013 3.667266479e-14 0 9.583190722e-15
359 4 -41.2675262 -41.272675 0.001287200608 1.447869656e-14 0 4.164533482e-15
360 4 -39.74460491 -39.753322 0.002179272067 5.980937198e-16 0 1.292283933e-16
361 4 -37.55548161 -37.547435 0.002011651484 1.56813803e-14 0 3.793478841e-15
362 4 -36.53186907 -36.52595 0.00147976637 2.125160163e-16 0 4.741577501e-17
363 4 -45.01550152 -45.016087 0.0001463706371 1.97327102e-15 0 4.891920202e-16

114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1 Normal file
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@ -0,0 +1,114 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
units metal
fitpod Ta_param.pod Ta_data.pod
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 1
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 150
total number of descriptors for all potentials: 182
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: ../Ta/XYZ
path to test data set: ../Ta/XYZ
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 223201
size of int memory: 14709
size of descriptor matrix: 182 x 182
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Least-Squares Fitting ****************
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.001053 0.002171 0.059051 0.106960
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01

114
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4 Normal file
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@ -0,0 +1,114 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
units metal
fitpod Ta_param.pod Ta_data.pod
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 1
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 150
total number of descriptors for all potentials: 182
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: ../Ta/XYZ
path to test data set: ../Ta/XYZ
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 223201
size of int memory: 14709
size of descriptor matrix: 182 x 182
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Least-Squares Fitting ****************
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014
Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765
GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
---------------------------------------------------------------------------------------------------
All files 363 4224 0.001053 0.002171 0.059051 0.106960
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

48
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4 → examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1
View File

@ -41,7 +41,7 @@ mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta
@ -54,7 +54,7 @@ one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 0
quadratic POD potential: 1
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
@ -63,8 +63,8 @@ number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 0
total number of descriptors for all potentials: 32
number of descriptors for quadratic POD potential: 150
total number of descriptors for all potentials: 182
**************** End of POD Potentials ****************
@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.841663 0 -11.803187 -15932.591
10 296.91628 -11.841267 0 -11.803187 -15691.074
20 287.83196 -11.840102 0 -11.803187 -14982.728
30 273.24816 -11.838231 0 -11.803187 -13854.078
40 253.9759 -11.83576 0 -11.803187 -12377.181
50 231.08957 -11.832824 0 -11.803187 -10642.643
60 205.86327 -11.829589 0 -11.803187 -8751.1586
70 179.69223 -11.826232 0 -11.803187 -6804.6274
80 154.00272 -11.822938 0 -11.803187 -4898.0969
90 130.15562 -11.819879 0 -11.803187 -3113.551
100 109.35031 -11.817211 0 -11.803187 -1516.0292
Loop time of 1.54901 on 1 procs for 100 steps with 128 atoms
0 300 -11.84932 0 -11.810845 12965.331
10 296.47479 -11.848868 0 -11.810845 12992.863
20 286.0912 -11.847536 0 -11.810845 13077.505
30 269.42142 -11.845399 0 -11.810845 13223.909
40 247.39188 -11.842573 0 -11.810845 13436.937
50 221.23616 -11.839219 0 -11.810845 13718.879
60 192.42749 -11.835524 0 -11.810845 14066.912
70 162.5922 -11.831697 0 -11.810845 14471.57
80 133.40727 -11.827954 0 -11.810845 14916.653
90 106.48844 -11.824502 0 -11.810844 15380.602
100 83.277725 -11.821525 0 -11.810844 15838.941
Loop time of 2.21094 on 1 procs for 100 steps with 128 atoms
Performance: 2.789 ns/day, 8.606 hours/ns, 64.557 timesteps/s, 8.263 katom-step/s
98.0% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 1.954 ns/day, 12.283 hours/ns, 45.230 timesteps/s, 5.789 katom-step/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 99.88
Pair | 2.21 | 2.21 | 2.21 | 0.0 | 99.96
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00056946 | 0.00056946 | 0.00056946 | 0.0 | 0.04
Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02
Modify | 0.0004159 | 0.0004159 | 0.0004159 | 0.0 | 0.03
Other | | 0.0005638 | | | 0.04
Comm | 0.00036776 | 0.00036776 | 0.00036776 | 0.0 | 0.02
Output | 0.00019486 | 0.00019486 | 0.00019486 | 0.0 | 0.01
Modify | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.01
Other | | 0.0002416 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -140,4 +140,4 @@ Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
Total wall time: 0:00:02

143
examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4 Normal file
View File

@ -0,0 +1,143 @@
LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate POD Ta potential
# Initialize simulation
variable nsteps index 100
variable nrep equal 4
variable a equal 3.316
units metal
# generate the box and atom positions using a BCC lattice
variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4
boundary p p p
lattice bcc $a
lattice bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region box block 0 ${nx} 0 ${ny} 0 ${nz}
region box block 0 4 0 ${ny} 0 ${nz}
region box block 0 4 0 4 0 ${nz}
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 128 atoms
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
create_atoms CPU = 0.000 seconds
mass 1 180.88
# POD potential
pair_style pod
pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
Reading potential file Ta_param.pod with DATE: 2022-11-30
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 1
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 150
total number of descriptors for all potentials: 182
**************** End of POD Potentials ****************
# Setup output
thermo 10
thermo_modify norm yes
# Set up NVE run
timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes
# Run MD
velocity all create 300.0 4928459 loop geom
fix 1 all nve
run ${nsteps}
run 100
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 6
ghost atom cutoff = 6
binsize = 3, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair pod, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -11.84932 0 -11.810845 12965.331
10 296.47479 -11.848868 0 -11.810845 12992.863
20 286.0912 -11.847536 0 -11.810845 13077.505
30 269.42142 -11.845399 0 -11.810845 13223.909
40 247.39188 -11.842573 0 -11.810845 13436.937
50 221.23616 -11.839219 0 -11.810845 13718.879
60 192.42749 -11.835524 0 -11.810845 14066.912
70 162.5922 -11.831697 0 -11.810845 14471.57
80 133.40727 -11.827954 0 -11.810845 14916.653
90 106.48844 -11.824502 0 -11.810844 15380.602
100 83.277725 -11.821525 0 -11.810844 15838.941
Loop time of 0.680827 on 4 procs for 100 steps with 128 atoms
Performance: 6.345 ns/day, 3.782 hours/ns, 146.880 timesteps/s, 18.801 katom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.66292 | 0.66527 | 0.66845 | 0.3 | 97.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.011041 | 0.014313 | 0.01666 | 1.9 | 2.10
Output | 0.00023806 | 0.00027584 | 0.00038453 | 0.0 | 0.04
Modify | 0.00015182 | 0.00015927 | 0.00016433 | 0.0 | 0.02
Other | | 0.0008078 | | | 0.12
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 431 ave 431 max 431 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 1856 ave 1856 max 1856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7424
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

4
potentials/Ta_coeff.pod
View File

@ -1,6 +1,6 @@
POD_coefficients: 32
-4.44242
4.10218
4.10219
-2.36987
-3.92184
0.83796
@ -30,4 +30,4 @@ POD_coefficients: 32
-0.05604
-0.12664
0.11723
0.00262
0.00262

54
src/ML-POD/fitpod_command.cpp
View File

@ -1247,7 +1247,7 @@ void FitPOD::least_squares_fit(datastruct data)
if (comm->me == 0) {
// symmetrize A
for (int i = 0; i<nd; i++)
for (int j = i; j<nd; j++) {
double a1 = desc.A[i + nd*j];
@ -1255,20 +1255,20 @@ void FitPOD::least_squares_fit(datastruct data)
desc.A[i + nd*j] = 0.5*(a1+a2);
desc.A[j + nd*i] = 0.5*(a1+a2);
}
// scale A and b
double maxb = 0.0;
for (int i = 0; i<nd; i++)
maxb = (maxb > fabs(desc.b[i])) ? maxb : fabs(desc.b[i]);
maxb = 1.0/maxb;
for (int i = 0; i<nd; i++)
maxb = (maxb > fabs(desc.b[i])) ? maxb : fabs(desc.b[i]);
maxb = 1.0/maxb;
for (int i = 0; i<nd; i++)
desc.b[i] = desc.b[i]*maxb;
for (int i = 0; i<nd*nd; i++)
for (int i = 0; i<nd*nd; i++)
desc.A[i] = desc.A[i]*maxb;
for (int i = 0; i<nd; i++) {
desc.c[i] = desc.b[i];
desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + SMALL);
@ -1276,48 +1276,22 @@ void FitPOD::least_squares_fit(datastruct data)
}
// solving the linear system A * c = b
int nrhs=1, info;
char chu = 'U';
DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info);
// compute the inverse of A
// int lwork = 10*nd;
// int info;
// int *ipiv;
// double *work;
// memory->create(ipiv, nd, "ipiv");
// memory->create(work, lwork, "work");
// DGETRF(&nd, &nd, desc.A, &nd,ipiv, &info);
// DGETRI(&nd, desc.A, &nd, ipiv, work, &lwork, &info);
// memory->destroy(ipiv);
// memory->destroy(work);
// compute c = inverse(A) * b
// for (int i = 0; i<nd; i++) {
// desc.c[i] = 0.0;
// for (int j = 0; j<nd; j++)
// desc.c[i] += desc.A[i + nd*j]*desc.b[j];
// }
}
MPI_Bcast(desc.c, nd, MPI_DOUBLE, 0, world);
if (comm->me == 0) {
// save coefficients into a text file
if (comm->me == 0) { // save coefficients into a text file
std::string filename = podptr->pod.filenametag + "_coefficients" + ".pod";
FILE *fp = fopen(filename.c_str(), "w");
//int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp);
std::string prec = "{:<10." + podptr->pod.precision + "f}\n";
fmt::print(fp, "POD_coefficients: {}\n", nd);
for (int count = 0; count < nd; count++) {
fmt::print(fp, prec.c_str(), desc.c[count]);
}
fmt::print(fp, "{:<10.{}f}\n", desc.c[count], podptr->pod.precision);
}
fclose(fp);
utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n");
}

201
src/ML-POD/mlpod.cpp
View File

@ -38,11 +38,12 @@ using MathSpecial::powint;
#define MAXLINE 1024
MLPOD::podstruct::podstruct() :
filenametag("pod"), precision("8"), twobody{5, 10, 10}, threebody{4, 8, 8, 5},
fourbody{0, 0, 0, 0}, pbc(nullptr), elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0},
quadratic24{0, 0}, quadratic33{0, 0}, quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0},
cubic333{0, 0, 0}, cubic444{0, 0, 0}, besselparams(nullptr), coeff(nullptr), Phi2(nullptr),
Phi3(nullptr), Phi4(nullptr), Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr)
filenametag("pod"),
precision(8), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr),
elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0},
quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0},
besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr),
Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr)
{
}
@ -520,7 +521,8 @@ void MLPOD::read_pod(const std::string &pod_file)
if (keywd == "basename_for_output_files") pod.filenametag = words[1];
if (keywd == "precision_for_pod_coefficients") pod.precision = words[1];
if (keywd == "precision_for_pod_coefficients")
pod.precision = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "pbc") {
if (words.size() != 4)
@ -537,51 +539,90 @@ void MLPOD::read_pod(const std::string &pod_file)
if (keywd == "rin") pod.rin = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "rcut") pod.rcut = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter1") pod.besselparams[0] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter2") pod.besselparams[1] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter3") pod.besselparams[2] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_polynomial_degree") pod.besseldegree = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "inverse_polynomial_degree") pod.inversedegree = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter1")
pod.besselparams[0] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter2")
pod.besselparams[1] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_scaling_parameter3")
pod.besselparams[2] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "bessel_polynomial_degree")
pod.besseldegree = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "inverse_polynomial_degree")
pod.inversedegree = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "onebody") pod.onebody = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_bessel_polynomial_degree") pod.twobody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_inverse_polynomial_degree") pod.twobody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_number_radial_basis_functions") pod.twobody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_bessel_polynomial_degree") pod.threebody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_inverse_polynomial_degree") pod.threebody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_number_radial_basis_functions") pod.threebody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_number_angular_basis_functions") pod.threebody[3] = utils::inumeric(FLERR,words[1],false,lmp)-1;
if (keywd == "fourbody_bessel_polynomial_degree") pod.fourbody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_inverse_polynomial_degree") pod.fourbody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_number_radial_basis_functions") pod.fourbody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_twojmax") pod.snaptwojmax = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_chemflag") pod.snapchemflag = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_rfac0") pod.snaprfac0 = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight1") pod.snapelementweight[0] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight2") pod.snapelementweight[1] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight3") pod.snapelementweight[2] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight4") pod.snapelementweight[3] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight5") pod.snapelementweight[4] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic_pod_potential") pod.quadraticpod = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic22_number_twobody_basis_functions") pod.quadratic22[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic22_number_twobody_basis_functions") pod.quadratic22[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic23_number_twobody_basis_functions") pod.quadratic23[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic23_number_threebody_basis_functions") pod.quadratic23[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic24_number_twobody_basis_functions") pod.quadratic24[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic24_number_fourbody_basis_functions") pod.quadratic24[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic33_number_threebody_basis_functions") pod.quadratic33[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic33_number_threebody_basis_functions") pod.quadratic33[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic34_number_threebody_basis_functions") pod.quadratic34[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic34_number_fourbody_basis_functions") pod.quadratic34[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_twobody_basis_functions") pod.cubic234[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_threebody_basis_functions") pod.cubic234[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_fourbody_basis_functions") pod.cubic234[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic333_number_threebody_basis_functions") pod.cubic333[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic444_number_fourbody_basis_functions") pod.cubic444[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_bessel_polynomial_degree")
pod.twobody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_inverse_polynomial_degree")
pod.twobody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "twobody_number_radial_basis_functions")
pod.twobody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_bessel_polynomial_degree")
pod.threebody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_inverse_polynomial_degree")
pod.threebody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_number_radial_basis_functions")
pod.threebody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "threebody_number_angular_basis_functions")
pod.threebody[3] = utils::inumeric(FLERR,words[1],false,lmp)-1;
if (keywd == "fourbody_bessel_polynomial_degree")
pod.fourbody[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_inverse_polynomial_degree")
pod.fourbody[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_number_radial_basis_functions")
pod.fourbody[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_twojmax")
pod.snaptwojmax = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_chemflag")
pod.snapchemflag = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_rfac0")
pod.snaprfac0 = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight1")
pod.snapelementweight[0] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight2")
pod.snapelementweight[1] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight3")
pod.snapelementweight[2] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight4")
pod.snapelementweight[3] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "fourbody_snap_neighbor_weight5")
pod.snapelementweight[4] = utils::numeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic_pod_potential")
pod.quadraticpod = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic22_number_twobody_basis_functions")
pod.quadratic22[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic22_number_twobody_basis_functions")
pod.quadratic22[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic23_number_twobody_basis_functions")
pod.quadratic23[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic23_number_threebody_basis_functions")
pod.quadratic23[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic24_number_twobody_basis_functions")
pod.quadratic24[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic24_number_fourbody_basis_functions")
pod.quadratic24[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic33_number_threebody_basis_functions")
pod.quadratic33[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic33_number_threebody_basis_functions")
pod.quadratic33[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic34_number_threebody_basis_functions")
pod.quadratic34[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic34_number_fourbody_basis_functions")
pod.quadratic34[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic44_number_fourbody_basis_functions")
pod.quadratic44[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "quadratic44_number_fourbody_basis_functions")
pod.quadratic44[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_twobody_basis_functions")
pod.cubic234[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_threebody_basis_functions")
pod.cubic234[1] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic234_number_fourbody_basis_functions")
pod.cubic234[2] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic333_number_threebody_basis_functions")
pod.cubic333[0] = utils::inumeric(FLERR,words[1],false,lmp);
if (keywd == "cubic444_number_fourbody_basis_functions")
pod.cubic444[0] = utils::inumeric(FLERR,words[1],false,lmp);
}
}
pod.twobody[0] = pod.besseldegree;
@ -901,7 +942,7 @@ void MLPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tm
&tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2,
nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom);
if (pod.snaptwojmax>0)
if (pod.snaptwojmax > 0)
snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij);
// global descriptors for one-body, two-body, three-body, and four-bodt linear potentials
@ -1195,39 +1236,39 @@ double MLPOD::calculate_energyforce(double *force, double *gd, double *gdd, doub
// calculate energy for quadratic22 potential
if (nd22>0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
if (nd22 > 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
// calculate energy for quadratic23 potential
if (nd23>0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
// calculate energy for quadratic24 potential
if (nd24>0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
// calculate energy for quadratic33 potential
if (nd33>0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
// calculate energy for quadratic34 potential
if (nd34>0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
// calculate energy for quadratic44 potential
if (nd44>0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
// calculate energy for cubic234 potential
if (nd234>0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
// calculate energy for cubic333 potential
if (nd333>0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
// calculate energy for cubic444 potential
if (nd444>0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
// calculate effective POD coefficients
@ -3010,7 +3051,7 @@ void MLPOD::linear_descriptors_ij(double *gd, double *eatom, double *rij, double
// peratom snap descriptors
if (pod.snaptwojmax>0)
if (pod.snaptwojmax > 0)
snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij);
// global descriptors for one-body, two-body, three-body, and four-bodt linear potentials
@ -3077,39 +3118,39 @@ double MLPOD::calculate_energy(double *effectivecoeff, double *gd, double *coeff
// calculate energy for quadratic22 potential
if (nd22>0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
if (nd22 > 0) energy += quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
// calculate energy for quadratic23 potential
if (nd23>0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
if (nd23 > 0) energy += quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
// calculate energy for quadratic24 potential
if (nd24>0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
if (nd24 > 0) energy += quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
// calculate energy for quadratic33 potential
if (nd33>0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
if (nd33 > 0) energy += quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
// calculate energy for quadratic34 potential
if (nd34>0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
if (nd34 > 0) energy += quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
// calculate energy for quadratic44 potential
if (nd44>0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
if (nd44 > 0) energy += quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
// calculate energy for cubic234 potential
if (nd234>0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
if (nd234 > 0) energy += cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
// calculate energy for cubic333 potential
if (nd333>0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
if (nd333 > 0) energy += cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
// calculate energy for cubic444 potential
if (nd444>0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
if (nd444 > 0) energy += cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
// calculate effective POD coefficients
@ -3180,39 +3221,39 @@ double MLPOD::calculate_energy(double *energycoeff, double *forcecoeff, double *
// calculate energy for quadratic22 potential
if (nd22>0) quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2);
if (nd22 > 0) quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2);
// calculate energy for quadratic23 potential
if (nd23>0) quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
if (nd23 > 0) quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
// calculate energy for quadratic24 potential
if (nd24>0) quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
if (nd24 > 0) quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
// calculate energy for quadratic33 potential
if (nd33>0) quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3);
if (nd33 > 0) quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3);
// calculate energy for quadratic34 potential
if (nd34>0) quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
if (nd34 > 0) quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
// calculate energy for quadratic44 potential
if (nd44>0) quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4);
if (nd44 > 0) quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4);
// calculate energy for cubic234 potential
if (nd234>0) cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
if (nd234 > 0) cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
// calculate energy for cubic333 potential
if (nd333>0) cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3);
if (nd333 > 0) cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3);
// calculate energy for cubic444 potential
if (nd444>0) cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4);
if (nd444 > 0) cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4);
// calculate effective POD coefficients
@ -3531,7 +3572,7 @@ void MLPOD::calculate_force(double *force, double *effectivecoeff, double *rij,
pod3body_force(force, rij, e2ij, f2ij, coeff3, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, ai, aj,
ti, tj, nrbf3, nabf3, nelements, natom, Nij);
if (pod.snaptwojmax>0)
if (pod.snaptwojmax > 0)
pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
}
@ -3854,6 +3895,6 @@ void MLPOD::calculate_force(double **force, double *effectivecoeff, double *rij,
pod3body_force(force, rij, e2ij, f2ij, coeff3, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, ai, aj,
ti, tj, nrbf3, nabf3, nelements, natom, Nij);
if (pod.snaptwojmax>0)
if (pod.snaptwojmax > 0)
pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
}

2
src/ML-POD/mlpod.h
View File

@ -160,7 +160,7 @@ class MLPOD : protected Pointers {
std::vector<std::string> species;
std::string filenametag;
std::string precision;
int precision;
int twobody[3];
int threebody[4];
int fourbody[4];

266
unittest/force-styles/tests/manybody-pair-pod.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Thu Dec 1 01:09:50 2022
date_generated: Thu Dec 1 23:18:00 2022
epsilon: 5e-11
skip_tests:
prerequisites: ! |
@ -15,142 +15,142 @@ pair_coeff: ! |
* * Ta_param.pod Ta_coeff.pod Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -528.1552222626505
init_vdwl: -528.2910264879091
init_coul: 0
init_stress: ! |2-
1.0808478548614120e+01 4.5448406403687569e+00 1.8219701107372927e+01 -2.9415157048163181e+01 1.1559817913565885e+02 -1.5277730913809959e+00
8.3402602596264614e+00 2.0643446850903056e+00 1.5678421067854520e+01 -2.9333918215385154e+01 1.1525924506418683e+02 -1.5484432052782759e+00
init_forces: ! |2
1 -2.3520948750509234e+00 6.6383525847001010e+00 6.3725729885165912e+00
2 -6.2462274638767052e+00 -2.3398674745503740e+00 -5.8985329459182649e+00
3 6.0380050364887472e-01 1.1324042704083288e+00 -9.3890351509544523e-01
4 -4.3865933306463747e+00 6.7381990298482242e+00 3.5712607375165071e+00
5 -1.7577318426903576e+00 -2.2794104958113053e+00 2.4754280625054509e-01
6 2.7716981971636359e+00 7.4812667064563563e+00 1.6456373974877634e+00
7 -2.9276766570130626e+00 -2.4601974899679497e+00 2.3358768184253846e+00
8 2.8622801561565892e-01 1.5981512572530150e+00 -2.1211634390050293e+00
9 -1.5426859507140593e+00 -6.1536033806192769e+00 -7.0425374135827346e+00
10 -1.5262628006481049e+00 -4.4231896700677726e+00 -6.0644864202017033e+00
11 8.1480273360524471e+00 -8.4076395505778692e+00 5.3073751072939102e+00
12 -1.4537552570548442e+01 -9.0539717815865188e+00 -9.2166015948843096e+00
13 -3.1522193139780668e+00 1.5507430106036415e+01 -1.0142289750239928e+00
14 -5.4308404584566015e+00 9.9668010742319204e+00 2.2945116553342171e+00
15 -1.0625386613993713e+01 9.7126251034535862e+00 -8.9392885960795070e+00
16 4.5515165968389031e+00 2.6823863475608740e+00 1.6789331693824817e+01
17 2.4447963218902240e+00 6.7029021561575375e+00 -1.0966584113963062e+01
18 1.9031518515672818e+00 -3.5679212750752121e-01 9.6037205910363799e+00
19 -4.4709308104759380e+00 -3.8535496202761617e+00 -2.4728473132864687e-01
20 -1.7288522622194279e+01 3.3848488978579843e+00 1.2562059784576483e+00
21 3.8525989946231509e+00 1.3674585922655735e+00 -6.7965189587652022e+00
22 -1.7056063205383282e+01 8.0038689874116162e+00 -1.1449051622845557e+01
23 2.9923850632737432e+00 5.6588824882124680e+00 4.4756083378289047e+00
24 5.1380965349316199e+00 5.2653755615421991e+00 6.9895613862060966e+00
25 3.1447915291375734e+00 1.4788053856289896e-01 3.5425075533442305e+00
26 -1.4969581168367847e+00 -1.6098668569204448e+00 5.8478786259818727e-02
27 5.8839293413105258e+00 -1.4068539459605378e+00 3.0867884612116336e+00
28 1.6669871305393649e+00 1.4119065512162885e+00 1.1930702309025731e+01
29 -9.0160867150735147e+00 9.0624053824778505e-01 -3.6343933729227533e+00
30 -3.4170347544179380e+00 5.3176868799069776e+00 -1.7135592611571815e+00
31 -1.6965838363794596e+00 3.6133015305014800e+00 -1.8998766932146252e+00
32 -8.4912263872744429e+00 1.4564472353583215e+00 -1.9068325890550537e+00
33 1.2049330698658254e+01 -7.6323449370344312e+00 9.0053977910272387e+00
34 -5.7425408439884063e-01 -5.6180732906759678e-01 1.8053592317479885e+00
35 1.7158434835424003e+00 -2.1713248160961829e+00 7.4046397453428234e+00
36 1.0786760781348272e+00 -5.2372789046514905e+00 -1.6602333609229691e+00
37 -4.3942764534599021e+00 6.0289234439709212e+00 -6.4117506187016966e+00
38 5.0809181724187757e-01 -1.9899599678919624e+00 -8.7322817109021833e-01
39 3.9855262262546067e+00 -4.1057165007626093e+00 -9.5064851697258241e+00
40 1.1444992998843139e+01 -4.9290815867032780e+00 -3.5357219606540382e+00
41 8.9704196540377090e-01 -3.0611584268886088e-01 -2.7859561448321069e+00
42 -8.2900511623823885e+00 -5.0981535438350818e+00 -3.1660342898194704e+00
43 1.7314324302845810e-01 -1.4362599592970399e+01 9.5283219722469681e-01
44 9.3105746901441648e+00 -1.0714930263251667e+01 6.1201300285949154e+00
45 -7.0075850039546572e-01 6.3813179155146784e+00 -9.0204980594729562e+00
46 -1.9261021620858385e+00 -4.0928956638582026e+00 1.1609216096075963e+01
47 6.3983715960274248e+00 5.1457900203738767e+00 2.8297915116001895e+00
48 2.3482541005623574e+00 2.2045605227959086e+00 1.6206219771055952e-01
49 -2.7699219999688580e+00 -1.1973052742632962e+01 -7.9428922597005203e+00
50 2.1219824823263482e+00 7.2752169064712877e+00 -3.0491963701627687e+00
51 -4.0345463439819547e+00 8.5191105451284521e+00 8.7491780070112153e+00
52 1.1868412718155895e+01 -1.2404548414325381e+01 1.4050835770771446e+01
53 5.1333235317466404e+00 7.9512698282331256e+00 3.0730028433071839e+00
54 5.7609881410443933e+00 -5.7181506695785611e+00 -4.9062687602564647e+00
55 7.4045199680196925e+00 -8.5350356175529782e+00 -9.0601963885551360e+00
56 -1.2382198024460525e+00 2.8153238433976502e+00 -5.9445311451359366e+00
57 6.7156584293619626e-01 -3.6948029370605031e+00 2.5572520289997180e-02
58 7.1564211346235558e+00 -4.7023584434103638e+00 3.7203192323696084e+00
59 7.1694295188246802e+00 4.5646344407789377e+00 -3.7841839363190566e+00
60 -2.7865418718376942e+00 -1.3153452959707469e+01 -7.9335009437030841e+00
61 -1.0112270242389787e+00 3.0471513213320400e+00 7.3284153538898567e-01
62 -7.4859228165839156e+00 6.2147628130626158e+00 -4.7363974760948171e+00
63 5.5951205003991120e+00 -7.2887283469741133e+00 -1.4981600447550480e-01
64 6.4508823949211838e+00 6.1748034356503689e+00 1.4567873986182649e+01
run_vdwl: -528.2999906867165
1 -2.3392393040434762e+00 6.6115449678096514e+00 6.3527759473517156e+00
2 -6.2200179688845711e+00 -2.3262609632188291e+00 -5.8808304295691327e+00
3 5.9926007198108278e-01 1.1403349257840218e+00 -9.4165026520447437e-01
4 -4.3700401366848958e+00 6.7048502738679057e+00 3.5634847031773593e+00
5 -1.7470266510830950e+00 -2.2743594271203493e+00 2.4630591043738376e-01
6 2.7662435046081360e+00 7.4528086029205447e+00 1.6339061500227601e+00
7 -2.9166253939568025e+00 -2.4536749402602376e+00 2.3182705383557933e+00
8 2.8946709981057628e-01 1.5909888405138495e+00 -2.1105547647724223e+00
9 -1.5405949554576286e+00 -6.1324586921740476e+00 -7.0213669939760557e+00
10 -1.5334402378809839e+00 -4.4115934928250260e+00 -6.0498836493599777e+00
11 8.1115391088463884e+00 -8.3763095375040244e+00 5.2840196513645203e+00
12 -1.4493449045465287e+01 -9.0119905221230852e+00 -9.1884252425735404e+00
13 -3.1435238028908983e+00 1.5461007451567864e+01 -1.0076469584259284e+00
14 -5.4205532111806916e+00 9.9326708251595193e+00 2.2979562969461060e+00
15 -1.0589399394041576e+01 9.6706823152119537e+00 -8.9048432574359762e+00
16 4.5379777179391692e+00 2.6753273724858251e+00 1.6728868669531220e+01
17 2.4231102065317467e+00 6.6764545944727640e+00 -1.0929016615111141e+01
18 1.9001246269761145e+00 -3.6109316050143847e-01 9.5729789832831536e+00
19 -4.4582683048316527e+00 -3.8337351622472888e+00 -2.3885319247539311e-01
20 -1.7234496227840264e+01 3.3880881715108195e+00 1.2553324705664071e+00
21 3.8327346102873112e+00 1.3689088998574568e+00 -6.7734781208496067e+00
22 -1.7001862101985854e+01 7.9556220149572905e+00 -1.1396344475647043e+01
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