ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Stabilize the linear solve and update Ta examples

Browse Source
This commit is contained in:
exapde
2022-12-01 22:38:09 -05:00
parent 99b5053991
commit e79ae87957
10 changed files with 1088 additions and 1010 deletions
Download Patch File Download Diff File Expand all files Collapse all files

64
examples/PACKAGES/pod/Ta/Ta_coefficients.pod
View File

@ -1,33 +1,33 @@
POD_coefficients: 32
-4.44393
4.25078
-2.31764
-3.92213
0.83912
-0.79841
0.26379
-21.61164
-15.66605
-39.29945
8.13448
-42.61896
2.83897
3.78609
5.33025
0.06846
2.96414
0.0932
-0.18687
-0.24054
-0.1671
0.5388
0.02234
-0.00168
0.02482
-0.00513
0.07693
-0.05887
-0.0553
-0.12649
0.11729
0.0027
-4.44242
4.10218
-2.36987
-3.92184
0.83796
-0.79457
0.26230
-21.24294
-15.38460
-38.44056
8.29872
-42.54514
2.79976
3.76109
5.23499
0.04878
2.96006
0.09101
-0.19257
-0.24326
-0.16735
0.53738
0.02236
-0.00154
0.02488
-0.00565
0.07672
-0.05894
-0.05604
-0.12664
0.11723
0.00262

1
examples/PACKAGES/pod/Ta/Ta_param.pod
View File

@ -1 +0,0 @@
../../../../potentials/Ta_param.pod

38
examples/PACKAGES/pod/Ta/Ta_param.pod Normal file
View File

@ -0,0 +1,38 @@
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# polynomial degrees for radial basis functions
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# one-body potential
onebody 1
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_number_angular_basis_functions 5
# four-body linear SNAP potential
fourbody_snap_twojmax 0
# quadratic POD potential
quadratic_pod_potential 0
# Add the following basename to the name of output files
basename_for_output_files Ta
# number of digits after the decimal point
precision_for_pod_coefficients 5

726
examples/PACKAGES/pod/Ta/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 -753.4363763 -754.220443 0.01225104241 7.736074466 8.398670477 0.1147089857
2 64 -752.9867154 -753.865255 0.01372718098 8.84935292 9.134430545 0.1287042287
3 64 -753.3181871 -754.0221 0.01099863906 8.322611231 9.017261102 0.115430297
4 64 -753.5928861 -754.279613 0.01073010728 7.708788918 8.381725092 0.105770815
5 64 -753.0498809 -753.777209 0.01136450134 8.902310721 9.478314477 0.1190277745
6 64 -753.346601 -754.048643 0.01096940651 7.810377726 8.465317938 0.1127370939
7 64 -753.6464225 -754.317603 0.01048719607 7.444955414 8.127690491 0.1022631531
8 64 -753.324871 -753.969161 0.01006703108 8.52937359 9.425464952 0.1063661025
9 64 -753.3925046 -754.141988 0.01171067812 8.170072438 8.821346913 0.1139529987
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
# Displaced_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.7226788 -631.019667 0.01301873788 15.43151224 16.625876 0.2644421514
11 54 -632.2688401 -631.719595 0.01017120506 14.52033148 15.58666626 0.223427771
12 54 -631.9404505 -631.386255 0.01026288026 15.21486736 15.92378883 0.2259633311
13 54 -633.0685916 -632.575826 0.009125289789 13.38732336 14.55977162 0.2046833339
14 54 -630.8905396 -630.450212 0.00815421491 16.55222659 16.96340726 0.2363410649
15 54 -632.0690928 -631.669379 0.007402108206 15.24364007 16.05757315 0.227754642
16 54 -632.7996994 -632.431277 0.006822636886 14.21158446 14.69810718 0.2025123264
17 54 -631.6772591 -630.960068 0.01328131674 14.7124613 15.99073148 0.2281475727
18 54 -625.0354794 -623.378198 0.03069039683 23.40233291 24.67640432 0.349866149
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
# Displaced_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.9672245 -555.899463 0.001411697939 6.076703938 6.084617063 0.07096718832
20 48 -555.9486911 -555.922478 0.0005461060587 6.276799562 6.297071211 0.09303412425
21 48 -555.8325736 -555.800269 0.0006730132329 6.149372029 6.021098636 0.08156313063
22 48 -556.26195 -556.196151 0.001370812479 5.061977285 5.127955094 0.08671029328
23 48 -555.6253611 -555.488929 0.002842335788 6.842715679 7.050223459 0.0814031142
24 48 -556.1069377 -556.027926 0.001646078039 5.657585198 5.611881174 0.07971591151
25 48 -556.0559313 -555.968399 0.001823590546 5.876506138 5.979217189 0.0748086465
26 48 -556.0061027 -556.047132 0.0008547772673 5.749712843 5.544452585 0.08230153783
27 48 -555.8230735 -555.747848 0.001567198835 6.360748524 6.47892568 0.09531190453
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
# Elastic_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.68344352 -23.689367 0.002961741593 0.0006476764006 0.0006222748589 7.474818078e-06
29 2 -23.68272439 -23.689888 0.003581805527 0.0006432834417 0.0006166052222 7.128766398e-06
30 2 -23.68284576 -23.689996 0.003575122138 0.0009102032503 0.0008810425642 1.137503603e-05
31 2 -23.68099203 -23.690957 0.004982482643 1.042577979e-06 0 4.159563869e-07
32 2 -23.67911034 -23.690521 0.005705331869 0.0006251649154 0.0005982273815 7.344864397e-06
33 2 -23.6777679 -23.69038 0.006306050873 0.0006209620647 0.0005925723585 7.869117762e-06
34 2 -23.68406353 -23.689202 0.00256923652 0.0006510607098 0.0006279363025 6.90450806e-06
35 2 -23.68160743 -23.690482 0.004437284288 0.0009007781335 0.0008640138888 1.283344021e-05
36 2 -23.68292156 -23.689902 0.003490218341 0.0006422875499 0.0006152154094 8.36838708e-06
37 2 -23.68055033 -23.690563 0.005006335938 0.0006308933245 0.0006038725031 7.235353069e-06
38 2 -23.68328707 -23.690207 0.003459964731 0.001116397609 0.00107369735 1.743404846e-05
39 2 -23.68360317 -23.689285 0.00284091658 0.0009201961373 0.000890013483 1.081722249e-05
40 2 -23.68335346 -23.689768 0.003207271137 0.001118481889 0.001080249045 1.561789999e-05
41 2 -23.68215343 -23.68968 0.003763286917 0.0009056907796 0.0008680034562 1.294566037e-05
42 2 -23.68250841 -23.690074 0.003782796708 0.001434329223 0.001373818765 2.364788285e-05
43 2 -23.6846042 -23.688108 0.001751900647 0.0006578079483 0.0006336134468 7.712159768e-06
44 2 -23.68396239 -23.689241 0.002639303023 0.0009210196347 0.0008880101351 1.144090583e-05
45 2 -23.68375713 -23.68952 0.002881437157 0.0009167594893 0.0008860011287 1.070933374e-05
46 2 -23.68515622 -23.686278 0.0005608886047 0.0006658947741 0.0006406777661 8.370195802e-06
47 2 -23.67620652 -23.690097 0.006945239116 0.0008723186039 0.0008410160522 1.077355546e-05
48 2 -23.67826404 -23.690811 0.006273479065 0.000879979135 0.0008500070588 1.056705693e-05
49 2 -23.67972814 -23.690266 0.005268927888 0.001090232687 0.001044322747 1.875153916e-05
50 2 -23.68200877 -23.690597 0.004294114684 0.001104101058 0.001050833003 2.174723656e-05
51 2 -23.68041634 -23.690673 0.005128331891 0.0006301911934 0.0006038907186 7.631430061e-06
52 2 -23.68176688 -23.690551 0.004392059587 0.0009009114296 0.0008590064028 1.44110094e-05
53 2 -23.68182688 -23.690693 0.004433060145 0.0008999959141 0.0008590110593 1.470972639e-05
54 2 -23.68088398 -23.69021 0.004663011236 0.0008986122691 0.0008730051546 9.199106184e-06
55 2 -23.68417541 -23.688943 0.002383793629 0.0009218754517 0.0008800306813 1.575411488e-05
56 2 -23.67833578 -23.690136 0.005900109098 0.0006229351605 0.000593996633 8.166593775e-06
57 2 -23.68485212 -23.687444 0.00129593892 0.0009334589097 0.000903059245 1.246311901e-05
58 2 -23.6835432 -23.689801 0.003128899293 0.0009146987718 0.0008740011442 1.379402416e-05
59 2 -23.68139616 -23.690408 0.004505920883 8.676865927e-07 0 3.240716757e-07
60 2 -23.6810702 -23.690362 0.004645900842 0.000633575714 0.0006067503605 9.153189397e-06
61 2 -23.67220663 -23.688881 0.00833718406 0.0008552132358 0.0008250054545 1.060632869e-05
62 2 -23.6790476 -23.690515 0.005733700541 0.001532451627 0.001475779794 2.030662507e-05
63 2 -23.67777985 -23.690551 0.006385574343 0.0006218132651 0.0005996599036 7.060977412e-06
64 2 -23.68307488 -23.689487 0.003206058273 0.000646020574 0.0006194384554 7.308174717e-06
65 2 -23.68331745 -23.68986 0.003271276382 0.0009128495503 0.0008860124153 1.006688631e-05
66 2 -23.68368898 -23.689288 0.002799509941 0.001450158154 0.001396479144 1.635107542e-05
67 2 -23.67692014 -23.690457 0.006768430356 0.0006177166415 0.0005939831647 6.847853369e-06
68 2 -23.67544048 -23.689792 0.007175762201 0.0008684421343 0.0008340587509 1.37117631e-05
69 2 -23.67575205 -23.690006 0.00712697409 0.0006136016312 0.0005897694465 7.83931618e-06
70 2 -23.67765214 -23.690571 0.006459431364 0.0006197570128 0.0005939781141 7.169887882e-06
71 2 -23.68261216 -23.690213 0.00380042042 0.001110567899 0.001084315452 1.072077023e-05
72 2 -23.67861905 -23.690617 0.005998973462 0.0006240259412 0.0006024682564 6.388846755e-06
73 2 -23.6822275 -23.689761 0.003766752047 0.0009081561133 0.0008790688255 1.176959097e-05
74 2 -23.67664575 -23.69027 0.006812127193 7.176999139e-07 0 2.125770107e-07
75 2 -23.68155898 -23.690599 0.004520012139 0.0006366186824 0.0006137752031 6.343190194e-06
76 2 -23.67989042 -23.69061 0.005359790232 9.683083475e-07 0 3.952533543e-07
77 2 -23.67999861 -23.690603 0.005302193822 0.0008909419557 0.0008590331775 1.21017538e-05
78 2 -23.68479929 -23.687908 0.001554356054 0.0009326899349 0.0009010105438 1.159529252e-05
79 2 -23.67942175 -23.690688 0.00563312455 0.0008876951396 0.0008470064935 1.373507268e-05
80 2 -23.68307254 -23.689988 0.003457728025 0.0006441919835 0.0006194465272 7.197769252e-06
81 2 -23.68313079 -23.689613 0.003241104782 0.0009115494554 0.0008740732235 1.495113658e-05
82 2 -23.68172557 -23.690678 0.004476213757 0.0006364151306 0.0006123757017 7.226478207e-06
83 2 -23.68187404 -23.69017 0.00414797754 0.0009027789974 0.0008750051428 9.387757553e-06
84 2 -23.68474487 -23.687892 0.001573565677 0.001140520305 0.001112070142 1.161489665e-05
85 2 -23.6826232 -23.690132 0.003754398588 0.0009071637883 0.000868018433 1.454739971e-05
86 2 -23.68009287 -23.690843 0.005375063015 0.0006295035499 0.0006081134763 5.674884686e-06
87 2 -23.6794921 -23.690598 0.005552947569 0.001257413792 0.001217674833 1.196573424e-05
88 2 -23.67860785 -23.690656 0.006024072967 0.0006241878667 0.0006024765556 6.89667816e-06
89 2 -23.67876212 -23.690254 0.005745939693 0.001083068654 0.001043496047 1.616046209e-05
90 2 -23.67952929 -23.690694 0.005582355493 0.0006263947599 0.0006010740387 7.905121054e-06
91 2 -23.68193637 -23.690097 0.004080314651 0.0009027680392 0.0008730234819 1.123826603e-05
92 2 -23.68467204 -23.688402 0.001864978497 0.0006566026591 0.000632180354 7.526334649e-06
93 2 -23.6841607 -23.688669 0.002254150003 0.001131897077 0.001092474256 1.609426134e-05
94 2 -23.68008908 -23.690538 0.005224461463 0.0008909318414 0.0008610145179 1.007073348e-05
95 2 -23.6828128 -23.689722 0.003454599293 0.0006455738726 0.0006251287867 7.048096335e-06
96 2 -23.67886608 -23.690581 0.005857458556 7.440829151e-07 0 2.351695053e-07
97 2 -23.6839952 -23.688755 0.002379900773 0.0006510288512 0.0006251143895 8.032306168e-06
98 2 -23.67359108 -23.689312 0.007860460633 0.0008603807637 0.0008290597083 1.275836464e-05
99 2 -23.68480103 -23.687388 0.001293484218 0.00114426292 0.001120237475 9.809939821e-06
100 2 -23.68165833 -23.690664 0.004502833359 0.0006357622601 0.0006109402589 6.040788183e-06
101 2 -23.67441872 -23.68941 0.007495637892 0.0006109779652 0.0005883553348 7.480881766e-06
102 2 -23.68312567 -23.690035 0.003454666964 0.0009114957286 0.0008810062429 1.060389723e-05
103 2 -23.67576193 -23.690015 0.007126537294 0.0008691687819 0.0008450195264 9.417062565e-06
104 2 -23.67847387 -23.690752 0.006139063833 0.0006235546642 0.0005996415596 6.799250861e-06
105 2 -23.68288745 -23.689825 0.003468775341 0.0009121197517 0.0008800215906 1.102068382e-05
106 2 -23.67867372 -23.690562 0.005944140594 0.0008835208865 0.0008560011682 9.579090827e-06
107 2 -23.6786558 -23.690622 0.005983100737 0.000882118568 0.0008390017878 1.484475438e-05
108 2 -23.68425444 -23.688764 0.002254782011 0.000923738853 0.0008910185183 1.209805802e-05
109 2 -23.68331722 -23.690011 0.003346889109 0.0006455276752 0.0006194287691 6.990716228e-06
110 2 -23.68467269 -23.687696 0.001511652798 0.001141809636 0.001087589996 2.214152026e-05
111 2 -23.67969075 -23.691019 0.005664126061 0.0008874696853 0.0008540035129 1.131199467e-05
112 2 -23.68431039 -23.689025 0.002357302532 6.714250338e-07 0 2.644791855e-07
113 2 -23.68199862 -23.689952 0.003976691828 7.375892836e-07 0 2.877133789e-07
114 2 -23.6792667 -23.69061 0.005671650026 0.0008858453364 0.0008580011655 9.726180121e-06
115 2 -23.68090341 -23.690595 0.004845793729 0.0008942100171 0.0008680069124 9.374434383e-06
116 2 -23.67734818 -23.690231 0.006441411483 0.0006184455097 0.0005925892338 8.313971415e-06
117 2 -23.67800783 -23.690469 0.006230584005 0.0008788151645 0.0008500294113 1.135629128e-05
118 2 -23.6827029 -23.690482 0.003889551306 0.0009064663799 0.0008740102974 1.179863164e-05
119 2 -23.67434385 -23.689613 0.007634576201 0.0008635917438 0.0008320192305 1.187688584e-05
120 2 -23.68492529 -23.687426 0.001250353376 0.001144018347 0.00109577735 1.971005525e-05
121 2 -23.68293434 -23.689562 0.003313828165 0.0006464241242 0.0006265237426 6.303402453e-06
122 2 -23.68125747 -23.6904 0.004571266333 4.26792728e-07 0 1.730279658e-07
123 2 -23.67834251 -23.690561 0.00610924483 0.000622509008 0.0005982273815 6.584026732e-06
124 2 -23.6728335 -23.689107 0.008136748164 0.0008575476469 0.0008180073349 1.391920491e-05
125 2 -23.68114756 -23.690145 0.004498721241 0.0008995565354 0.0008740766557 1.085458726e-05
126 2 -23.67768889 -23.690482 0.00639655539 0.0006205871824 0.0005939983165 8.130996575e-06
127 2 -23.68309335 -23.689864 0.003385322923 0.0009128996159 0.0008860124153 9.981299217e-06
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
# Elastic_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.44919593 -46.437936 0.002814981434 0.0007059816288 0.001265949446 0.0001575336251
129 4 -46.45292293 -46.438504 0.003604732747 0.0007169470444 0.001492549497 0.0002042151363
130 4 -46.44659652 -46.436378 0.002554629841 0.0004861070647 0.000810592376 0.0001109177946
131 4 -46.45333179 -46.441551 0.002945198089 0.0008594547659 0.001283675193 0.0001241134357
132 4 -46.42378942 -46.416957 0.001708105009 0.0007451988339 0.001186145859 0.0001212707476
133 4 -46.45053191 -46.440495 0.002509227023 0.000724728746 0.001212440514 0.0001129294694
134 4 -46.44987905 -46.437972 0.002976762944 0.00111245716 0.002358226452 0.0003178407425
135 4 -46.46220009 -46.44586 0.004085022391 0.001073854821 0.002033949852 0.0002714021777
136 4 -46.44717152 -46.435744 0.002856879762 0.0008366824277 0.001690849491 0.0002714241896
137 4 -46.45212265 -46.438209 0.003478412734 0.0007011941681 0.001160049999 0.0001102940444
138 4 -46.43616792 -46.42629 0.00246948007 0.00048299794 0.0005297018029 1.496774532e-05
139 4 -46.45441483 -46.443301 0.002778458414 0.0008550948507 0.001818421568 0.000240492512
140 4 -46.45110096 -46.439002 0.003024739206 0.0009776749142 0.001416973535 0.0001150900695
141 4 -46.4419683 -46.432438 0.002382575687 0.0008917023536 0.001010469198 5.903757938e-05
142 4 -46.41814883 -46.412654 0.001373706793 0.001099445008 0.001801959766 0.0001913163773
143 4 -46.45570226 -46.443231 0.003117814988 0.0006932026139 0.001691590967 0.0002107530144
144 4 -46.4411339 -46.431513 0.002405224312 0.00114465242 0.001680544852 0.0001345097811
145 4 -46.44431223 -46.435608 0.002176057177 0.0007081786069 0.0009593039143 5.89681603e-05
146 4 -46.45103963 -46.437689 0.003337658673 0.0007229826088 0.001217708504 0.0001424629039
147 4 -46.43726945 -46.428447 0.00220561345 0.0008678955192 0.002060081552 0.0003087138679
148 4 -46.44267687 -46.432255 0.002605468441 0.0005285657653 0.0006274201144 5.646217366e-05
149 4 -46.45457762 -46.442315 0.003065655409 0.0008613853579 0.002424436842 0.0004118722112
150 4 -46.44892363 -46.436613 0.003077657077 0.0004830024146 0.0005321240457 3.90675844e-05
151 4 -46.44067104 -46.430825 0.002461509714 0.0007516883495 0.001399987143 0.0001679868868
152 4 -46.44308368 -46.43312 0.002490920463 0.0004849830628 0.0007272771136 6.331787734e-05
153 4 -46.44491554 -46.434347 0.002642134457 0.0007120161141 0.001284451634 0.0001587233726
154 4 -46.43941143 -46.430573 0.002209607661 0.0007258219069 0.001315746176 0.0001430514807
155 4 -46.46179626 -46.445665 0.004032816239 0.000832050769 0.00180789159 0.0002729826145
156 4 -46.44711965 -46.435898 0.002805412139 0.0007089681696 0.001869300939 0.0002655877573
157 4 -46.45254 -46.442107 0.002608250618 0.0005070254257 0.0006020930161 3.204613682e-05
158 4 -46.44660825 -46.434432 0.003044061257 0.0008347179216 0.001092982159 9.516949254e-05
159 4 -46.45008008 -46.436308 0.003443019893 0.0009914314942 0.001839150891 0.0002491102541
160 4 -46.43218877 -46.423938 0.002062692825 0.0007728565875 0.001463463016 0.000199171593
161 4 -46.43673715 -46.428115 0.002155536787 0.0005387415562 0.0008584497656 9.335338192e-05
162 4 -46.43524826 -46.4269 0.002087065027 0.001005392496 0.001845719914 0.0002452301351
163 4 -46.43162154 -46.421142 0.002619885584 0.0009127355377 0.001309150106 9.421191889e-05
164 4 -46.44080183 -46.432233 0.002142207252 0.0006930804004 0.0007253109678 2.446545189e-05
165 4 -46.44070063 -46.429408 0.002823158232 0.0007160771312 0.001068327665 9.398199596e-05
166 4 -46.45947584 -46.445145 0.003582710959 0.0008295561766 0.001776038288 0.0002424111564
167 4 -46.44556373 -46.435868 0.002423932114 0.001003186253 0.002376074704 0.000390311734
168 4 -46.45132198 -46.439663 0.002914744157 0.0004755035611 0.001119403413 0.0001158345414
169 4 -46.435838 -46.428287 0.001887750161 0.001032723083 0.001277000392 7.061498263e-05
170 4 -46.4321037 -46.424584 0.001879926196 0.0005466537196 0.0008032957114 5.903968595e-05
171 4 -46.41852946 -46.413045 0.001371116045 0.0008981430948 0.001248322074 7.401330907e-05
172 4 -46.44570161 -46.436994 0.002176902875 0.0008463420432 0.001331939188 0.0001692915697
173 4 -46.45712559 -46.443604 0.003380397398 0.0007006334111 0.001177046303 0.0001229822735
174 4 -46.45290473 -46.439718 0.003296681871 6.681632374e-07 0 1.773941741e-07
175 4 -46.44896115 -46.435527 0.003358537978 0.0008658378282 0.0009338393866 5.636195344e-05
176 4 -46.44491681 -46.434787 0.00253245344 0.000885004062 0.00117329195 7.006695645e-05
177 4 -46.44762714 -46.434929 0.003174534605 0.001002543834 0.001349491756 8.896720771e-05
178 4 -46.43645349 -46.426499 0.002488621594 0.0009092587724 0.001248937949 9.235762186e-05
179 4 -46.44906631 -46.437025 0.003010326403 0.0006791380343 0.000938418883 7.462402623e-05
180 4 -46.43857137 -46.428937 0.00240859282 0.0008989881318 0.001286352984 0.0001091862513
181 4 -46.45388563 -46.442516 0.002842406586 0.0005036612915 0.00094855469 0.000141976029
182 4 -46.4403238 -46.428736 0.002896951097 0.000753619095 0.001424321593 0.0001691916638
183 4 -46.44403455 -46.433359 0.002668886615 0.0008909354326 0.001276381604 0.0001037325556
184 4 -46.45234833 -46.438799 0.003387332794 0.0006854798873 0.0008186940821 3.693113524e-05
185 4 -46.45454511 -46.441993 0.003138027132 0.0007002023456 0.001887735151 0.0002673109213
186 4 -46.44923199 -46.439033 0.002549747364 0.000678159271 0.000821568013 5.231415717e-05
187 4 -46.44830785 -46.436967 0.002835211473 0.0008575542063 0.001482323514 0.0001809067743
188 4 -46.43731631 -46.427245 0.002517828261 0.000876558974 0.001293885621 0.0001015364355
189 4 -46.45107914 -46.438046 0.003258283956 0.0009901026717 0.001627288542 0.0001752950657
190 4 -46.42783635 -46.420083 0.001938338478 0.001157741292 0.002395244873 0.0003659802527
191 4 -46.4603759 -46.445247 0.003782223969 0.0006869518211 0.001219330964 0.0001280724124
192 4 -46.45880592 -46.446044 0.003190480478 0.0006819367215 0.001305329077 0.0001405436399
193 4 -46.4469833 -46.434472 0.003127825345 0.0007033556581 0.0008323340675 6.714260475e-05
194 4 -46.45625647 -46.44458 0.002919117664 0.0004970070177 0.0009744208536 8.595361616e-05
195 4 -46.45379114 -46.441776 0.003003785121 0.0008612967538 0.001339231869 0.0001399699461
196 4 -46.44907843 -46.436389 0.0031723577 0.001003522344 0.001786741168 0.0002041059248
197 4 -46.45964244 -46.446416 0.003306609018 0.0004886280807 0.0006588778339 6.597680175e-05
198 4 -46.4654871 -46.449806 0.003920273932 0.0009395544756 0.002135055034 0.0003147036058
199 4 -46.43439071 -46.427189 0.001800427786 0.0007682484268 0.001050788276 7.238853205e-05
200 4 -46.43593281 -46.427857 0.002018953592 0.0007642978689 0.001487666629 0.0001833918989
201 4 -46.45552132 -46.44004 0.003870330892 0.0005001127592 0.000757202747 5.818039991e-05
202 4 -46.44812885 -46.437214 0.002728713235 0.0007073266798 0.001505586265 0.0001800382513
203 4 -46.43138704 -46.422628 0.002189759592 0.0007345027916 0.001601713458 0.0002616067362
204 4 -46.45709051 -46.443535 0.003388877994 0.0009772205873 0.001590304373 0.0001701916574
205 4 -46.45118593 -46.439922 0.002815983555 0.0008658496562 0.001530493385 0.0001536355806
206 4 -46.44934624 -46.437675 0.002917809343 0.001119497312 0.002440246094 0.0004075832949
207 4 -46.45816283 -46.445558 0.003151206287 0.0006753938 0.00113392416 0.0001202364688
208 4 -46.45104506 -46.439106 0.002984764692 0.0009894576146 0.001830731002 0.0002463221117
209 4 -46.45802703 -46.443073 0.003738506348 0.0004749491772 0.0005766870902 2.88098035e-05
210 4 -46.45335896 -46.4397 0.003414739358 0.0006954825886 0.001204174406 0.0001161233744
211 4 -46.44793213 -46.436374 0.002889532381 0.0007321849848 0.001461656594 0.0002287445489
212 4 -46.43639631 -46.426557 0.002459826918 0.0007296899064 0.001359624213 0.0001256643412
213 4 -46.44458755 -46.434009 0.002644637579 0.0008676949756 0.001391131194 0.0001548221773
214 4 -46.44706279 -46.436262 0.002700196588 0.001112496986 0.002503347159 0.00032180053
215 4 -46.44387079 -46.434505 0.002341447477 0.0008656480607 0.001041637173 5.024765725e-05
216 4 -46.45070451 -46.438768 0.0029841274 0.0008453892211 0.001098285027 8.722211546e-05
217 4 -46.45085701 -46.440254 0.002650751817 0.0004882575418 0.0006069892915 5.84114197e-05
218 4 -46.43434461 -46.42286 0.002871153397 0.0004966791656 0.0007365242698 7.58046438e-05
219 4 -46.42580877 -46.418078 0.001932691832 0.001049018293 0.002028412187 0.0002481772385
220 4 -46.45320115 -46.440513 0.00317203718 0.0006996137222 0.001158189967 0.0001378451604
221 4 -46.41552289 -46.409824 0.001424721386 0.0007528301338 0.001759573812 0.000239284653
222 4 -46.45470431 -46.440329 0.003593827677 0.0005005915803 0.0009534044263 0.0001069243014
223 4 -46.44975046 -46.43773 0.003005114399 0.0006817629191 0.000926180328 7.40644939e-05
224 4 -46.425084 -46.416525 0.002139749166 0.0005574476832 0.0007573664899 5.998505847e-05
225 4 -46.45361226 -46.440293 0.003329815213 0.0006953087815 0.0007725386722 1.896371158e-05
226 4 -46.45254528 -46.43839 0.003538820254 0.0005074411472 0.0005612022808 1.704279336e-05
227 4 -46.45349242 -46.438916 0.003644105036 0.0006928217153 0.001650878554 0.0002160769809
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
# GSF_110.xyz
config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.7382324 -279.068761 0.01377202451 2.284683406 1.756353161 0.04751224394
229 24 -279.9002507 -279.784296 0.004831445545 0.9481151461 0.9057668891 0.02409180554
230 24 -279.9918075 -279.901657 0.003756271667 0.2793784453 0.001565946359 0.01127793275
231 24 -279.6313187 -279.584238 0.001961694306 1.57338011 1.035572248 0.05514619987
232 24 -279.9002531 -279.784283 0.004832089167 0.9481047762 0.9056396189 0.02412078143
233 24 -279.1795773 -279.302158 0.005107529101 2.389139849 1.771965137 0.0627816449
234 24 -279.5878399 -279.55564 0.001341660725 1.951073445 1.405626506 0.05372971747
235 24 -279.0088798 -279.246939 0.009919133334 1.576147581 0.4813964151 0.08186449467
236 24 -279.1795813 -279.302157 0.005107321887 2.389137675 1.771953347 0.06278210659
237 24 -279.0090282 -279.246935 0.009912782183 1.57532999 0.4809484798 0.0819268509
238 24 -279.9917731 -279.896025 0.0039895042 0.2807077044 0.01060549839 0.01126058485
239 24 -279.6315786 -279.584237 0.001972565712 1.572277087 1.035836121 0.05511263857
240 24 -278.8595321 -279.124427 0.01103728772 2.385330124 1.809545887 0.06238949742
241 24 -279.290687 -279.379366 0.00369495706 1.77897355 0.8982692706 0.07654370305
242 24 -279.2906302 -279.37937 0.00369749241 1.778936654 0.898081355 0.07655073931
243 24 -278.8595298 -279.124427 0.01103738145 2.385329675 1.809523374 0.06238536088
244 24 -279.9918075 -279.901657 0.003756271669 0.2793784435 0.001570374478 0.011277314
245 24 -279.9048857 -279.79264 0.004676905963 0.8363517268 0.8392614852 0.02424553921
246 24 -279.9917731 -279.896025 0.003989504198 0.2807077062 0.01060243293 0.01126103846
247 24 -278.8957641 -279.206496 0.01294716356 1.389207507 0.005326518563 0.06646826388
248 24 -279.5878443 -279.55564 0.00134184561 1.951065559 1.4056319 0.05372884088
249 24 -279.9048965 -279.79264 0.004677356141 0.8363655662 0.8392625708 0.02424785085
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
# GSF_112.xyz
config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1435734 -345.175835 0.001075386113 2.717393449 1.057395322 0.1392061332
251 30 -346.8207444 -346.361714 0.01530101338 1.632225994 1.220284939 0.1010618001
252 30 -346.3056269 -345.795524 0.01700342918 2.43625089 2.112860875 0.1171604165
253 30 -344.8845648 -345.164602 0.009334573569 3.314886861 1.765832199 0.1576026095
254 30 -346.9661414 -346.593523 0.01242061459 1.328208657 0.01148867129 0.08673185654
255 30 -346.7932474 -346.396186 0.01323537842 1.743706276 0.9954683928 0.09785567509
256 30 -345.094893 -345.319406 0.007483766396 3.755213098 1.772040852 0.1804942063
257 30 -345.6473352 -345.594794 0.001751373352 3.430007295 1.516014157 0.166929144
258 30 -346.2842442 -345.98566 0.009952805903 2.707687205 1.406252265 0.1355684131
259 30 -345.7059088 -345.383994 0.01073049498 2.464244982 0.963574308 0.1337798078
260 30 -346.9657698 -346.582564 0.01277352626 1.328980106 0.0126740587 0.08673475441
261 30 -345.3306014 -345.452139 0.004051253509 4.516093982 2.787719406 0.1519626462
262 30 -346.9661483 -346.593523 0.01242084212 1.328192969 0.01148834 0.08673108839
263 30 -345.5932318 -345.281949 0.0103760945 2.924150717 1.873142686 0.1300217772
264 30 -346.1568645 -345.928661 0.00760678239 3.427728983 2.100874472 0.1330000157
265 30 -344.6837736 -345.111657 0.01426278042 4.880527606 3.358068319 0.151784009
266 30 -346.813467 -346.367123 0.01487813185 1.700985663 1.335797131 0.101384648
267 30 -346.9657198 -346.582565 0.01277182504 1.328968197 0.01254743735 0.0867357365
268 30 -344.5284163 -344.91356 0.01283812304 4.310231649 3.441834403 0.1293891198
269 30 -346.3467475 -345.836703 0.01700148233 2.178083206 1.608769148 0.1177911659
270 30 -344.9133487 -344.984307 0.002365276323 3.519968317 2.542628782 0.1220569779
271 30 -346.783987 -346.393931 0.01300186623 1.941982218 1.211680725 0.09899439275
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
# Liquid.xyz
config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.739565 -1105.601723 0.008621583816 31.15965214 31.39853886 0.5823239075
273 100 -1098.991597 -1099.673012 0.006814146231 34.32659756 32.03167218 0.6352166962
274 100 -1123.745368 -1121.31506 0.02430308256 23.69915007 20.81076453 0.4839950796
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
# Surface.xyz
config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9917734 -279.911828 0.003331057696 0.2807079749 0.002753093533 0.01162886371
276 48 -551.0920681 -555.359452 0.08890383212 6.531086641 0.003020630398 0.1946220202
277 40 -458.20741 -459.216162 0.02521880116 5.604061836 5.0461364 0.1096934066
278 40 -459.8549957 -461.144076 0.03222700714 2.687870634 0.005582740008 0.08164463561
279 24 -279.8950423 -279.635146 0.01082901273 1.236357135 1.288799837 0.008641996643
280 30 -346.9661418 -346.592525 0.01245389464 1.32820787 0.008446203407 0.08667572604
281 30 -345.8862173 -345.744506 0.004723709152 3.991663525 3.124961367 0.08608491431
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
# Volume_A15.xyz
config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46682753 -66.990732 0.06548805819 5.17448502e-15 0 8.027432885e-16
283 8 -72.67578024 -72.957807 0.03525334535 2.841820546e-14 0 4.560877139e-15
284 8 -94.20653175 -94.145745 0.007598344185 1.678531385e-14 0 2.302151037e-15
285 8 -94.43927158 -94.554682 0.01442630275 4.775898499e-15 0 6.795230022e-16
286 8 -79.39753931 -79.438363 0.00510296105 1.323760687e-14 0 1.874874677e-15
287 8 -69.38832129 -69.627817 0.0299369641 3.986371618e-15 0 6.400045424e-16
288 8 -83.05402164 -82.604907 0.05613932954 5.226127341e-15 0 8.277522186e-16
289 8 14.37293644 14.89048 0.0646929453 6.343430656e-14 0 8.762720728e-15
290 8 -94.13339409 -94.367599 0.02927561391 1.538398846e-14 0 2.35349511e-15
291 8 -89.38568538 -89.248227 0.01718229688 3.942270452e-15 0 6.818908863e-16
292 8 -87.49574248 -87.211997 0.03546818493 7.611887545e-15 0 1.117161919e-15
293 8 -93.42101457 -93.66897 0.03099442931 2.670094754e-15 0 4.096228012e-16
294 8 -8.049148801 -7.989166 0.007497850121 1.099569322e-13 0 1.640342322e-14
295 8 -85.37651569 -84.982834 0.04921021143 2.752264399e-15 0 4.211041238e-16
296 8 -92.3728451 -92.536373 0.02044098727 2.339848629e-14 0 3.678481131e-15
297 8 -26.56899092 -26.77612 0.02589113505 6.556385555e-14 0 1.064981458e-14
298 8 -77.90813419 -77.544107 0.04550339823 4.600904621e-15 0 7.666032161e-16
299 8 -80.5551249 -80.114217 0.05511348692 6.241492638e-15 0 9.623378483e-16
300 8 -41.83274682 -42.143041 0.03878677216 3.157135171e-14 0 5.514898739e-15
301 8 -91.02030722 -91.040671 0.002545472853 6.052038514e-15 0 9.885755409e-16
302 8 -84.76787966 -84.499231 0.03358108223 3.823853114e-14 0 6.614428334e-15
303 8 -60.71187892 -61.825173 0.1391617595 1.155900056e-14 0 2.055032938e-15
304 8 -91.58070801 -91.156873 0.05297937619 3.671930727e-15 0 6.16967505e-16
305 8 -54.2846398 -54.658744 0.04676302529 1.006119072e-13 0 1.808429748e-14
306 8 -72.29200885 -72.277255 0.001844230868 2.120327507e-15 0 3.116177744e-16
307 8 -75.14312704 -74.923334 0.02747413 3.706717068e-15 0 5.906552735e-16
308 8 -64.41633223 -64.798066 0.04771672086 1.338680026e-14 0 2.246322341e-15
309 8 -93.30008393 -93.048342 0.03146774182 1.033189149e-14 0 1.562935877e-15
310 8 -63.56291596 -64.38702 0.1030130045 4.346028334e-15 0 7.733433396e-16
311 8 -88.81153822 -88.352871 0.05733340189 1.462068615e-14 0 2.353784846e-15
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
# Volume_BCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.38910528 -16.763625 0.1872598594 4.957304317e-16 0 1.804112415e-16
313 2 16.1978168 16.314145 0.05816409801 6.277474491e-14 0 2.294056149e-14
314 2 -21.2421415 -21.209071 0.01653524804 1.620246971e-15 0 5.285129337e-16
315 2 -15.80530345 -15.780524 0.0123897241 3.064212392e-14 0 1.189199925e-14
316 2 -19.05520349 -19.002205 0.02649924662 3.082601307e-15 0 9.166978779e-16
317 2 -22.67402611 -22.620568 0.0267290528 8.075393979e-16 0 2.821816854e-16
318 2 4.04361641 4.096885 0.02663429478 3.409322692e-14 0 7.334410856e-15
319 2 56.21267076 56.26276 0.02504461782 1.045110008e-13 0 3.466044477e-14
320 2 -22.55798544 -22.585113 0.01356378248 2.791195409e-15 0 1.133352671e-15
321 2 -21.759853 -21.795501 0.01782399829 7.327682229e-16 0 2.729298269e-16
322 2 33.30959212 33.110078 0.09975706113 2.608204807e-14 0 1.001108918e-14
323 2 -20.82144302 -20.885998 0.03227749218 1.29473141e-15 0 4.718447855e-16
324 2 -23.55227842 -23.601336 0.02452879133 8.623950905e-16 0 2.698714733e-16
325 2 -23.17136125 -23.207313 0.01797587297 1.940575282e-15 0 5.193699917e-16
326 2 -19.78163099 -19.898089 0.05822900548 7.785997082e-15 0 3.158353209e-15
327 2 -23.45016872 -23.405474 0.02234735902 1.731236647e-15 0 6.002143227e-16
328 2 -4.652273633 -4.781324 0.06452518326 8.254896334e-15 0 2.892940517e-15
329 2 -18.67523593 -18.864936 0.09485003592 5.236911533e-16 0 1.850371708e-16
330 2 -17.53430073 -17.813086 0.1393926363 5.861620101e-16 0 2.127927464e-16
331 2 -11.04791467 -11.197201 0.07464316616 6.91297252e-15 0 2.257453483e-15
332 2 -23.68480234 -23.696705 0.005951328801 1.205354479e-15 0 4.030340876e-16
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
# Volume_FCC.xyz
config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.13245616 -19.075994 0.01411554011 1.012980454e-14 0 2.46442429e-15
334 4 -35.26046182 -34.873619 0.09671070597 5.837526537e-16 0 1.29779e-16
335 4 -43.93354781 -43.950003 0.004113797357 6.443604607e-16 0 1.338628282e-16
336 4 -41.03647985 -40.991909 0.01114271223 2.440953441e-15 0 5.454259729e-16
337 4 -43.42205361 -43.453929 0.007968847766 2.58821602e-14 0 7.42209119e-15
338 4 -42.6736821 -42.686077 0.003098724471 8.534646679e-16 0 1.948311304e-16
339 4 -33.58828334 -33.224653 0.09090758474 1.298245539e-15 0 2.847837706e-16
340 4 -27.0108603 -26.862709 0.03703782458 6.890376221e-15 0 1.631485625e-15
341 4 -25.58990346 -25.519883 0.01750511523 6.808651527e-16 0 1.754961917e-16
342 4 3.443722034 3.463071 0.0048372414 1.594878024e-14 0 3.956781711e-15
343 4 -31.90696129 -31.59595 0.07775282159 6.891809889e-16 0 1.396452398e-16
344 4 -45.05993689 -45.100466 0.01013227683 3.56903005e-15 0 7.930117857e-16
345 4 -46.039243 -46.052258 0.003253750009 1.585001946e-15 0 3.567747949e-16
346 4 -30.24271786 -30.001189 0.06038221437 3.20003589e-16 0 6.461844948e-17
347 4 -22.95795839 -22.8504 0.02688959865 8.887394019e-16 0 2.19081119e-16
348 4 -9.128439257 -9.164691 0.009062935693 1.155430565e-14 0 2.868365268e-15
349 4 -24.21746414 -24.150343 0.0167802854 5.519474667e-16 0 1.408017221e-16
350 4 -46.44734845 -46.426795 0.005138363316 2.775037096e-15 0 6.187180398e-16
351 4 -28.62047398 -28.451145 0.04233224621 2.291921127e-15 0 6.088156599e-16
352 4 40.31818069 40.341566 0.00584632767 4.357282286e-14 0 1.020760986e-14
353 4 19.51441877 19.617912 0.02587330716 5.234134593e-14 0 9.947782204e-15
354 4 -27.06295747 -26.954384 0.02714336746 1.19404055e-15 0 3.132621477e-16
355 4 -46.36799248 -46.323696 0.01107411994 2.747504088e-15 0 7.297403422e-16
356 4 -45.87265693 -45.828947 0.01092748347 3.952003148e-15 0 1.074372073e-15
357 4 -38.47117543 -38.16029 0.07772135871 1.951572391e-15 0 4.229834076e-16
358 4 -33.06704508 -32.919741 0.03682601876 1.749498822e-14 0 4.887005152e-15
359 4 -41.34498198 -41.272675 0.01807674465 4.746267807e-15 0 1.310493236e-15
360 4 -39.95811085 -39.753322 0.05119721229 1.477376105e-15 0 3.601645855e-16
361 4 -37.66147647 -37.547435 0.02851036667 5.46157004e-15 0 1.380406206e-15
362 4 -36.89685406 -36.52595 0.09272601516 7.492584776e-16 0 1.281526968e-16
363 4 -45.03321345 -45.016087 0.004281611349 1.832232641e-15 0 4.403306423e-16
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

26
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -2,19 +2,19 @@
---------------------------------------------------------------------------------------------------
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 ****************