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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod

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This commit is contained in:
exapde
2022-09-17 10:34:55 -04:00
parent 2185dd837d 697ccc0e2c
commit 4b8d3f7393
6 changed files with 380 additions and 456 deletions
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2
doc/src/Packages_details.rst
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@ -1804,7 +1804,7 @@ Go to the `lammps` directory and build with the POD package::
cd path/to/lammps
mkdir build-pod
cd build-pod
cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-POD=on ../cmake
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
cmake --build .
**Supporting info:**

2
examples/pod/README.md
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@ -5,7 +5,7 @@ Go to `lammps` directory and build with the POD package:
cd path/to/lammps
mkdir build-pod
cd build-pod
cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-POD=on ../cmake
cmake -C ../cmake/presets/basic.cmake -D PKG_ML-POD=on ../cmake
cmake --build .
### Run an example to fit a POD potential for Tantalum element

2
examples/pod/Ta/README.md
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@ -8,6 +8,6 @@ Fit POD with
This creates `coefficients.txt`, which we can use to run MD with
lmp < in.run
lmp < in.pod

76
examples/pod/Ta/coefficients.txt
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@ -1,76 +0,0 @@
POD_coefficients: 75
-5.0732085512708851027
-3.0407290750359958764
1.6986688312944357993
2.7092771615624169357
-4.5778253086836091512
1.2243035575060308151
-2.5136898620954775119
0.37569695325257457252
-0.038578351526918512604
44.373522732526723189
21.102289537378492668
127.81600320301852491
26.016027430301654988
-9.9588939266634799452
-35.580093623528227909
-2.6565653130325488362
11.211741497559044589
-15.186313845043262205
-0.054775192436421357711
4.8150058820194265863
7.3007315162776986739
-0.4147535296921259218
-3.5252250504220148386
0.93773692856615231683
-1.2691878712543211982
-1.0317239658694283833
-1.2059607633177260588
-0.22497550803297655664
-0.30805578904260477735
-0.66922798890666146399
-0.35344448851048299032
-0.30748823298562011352
-0.042870639967298611317
-0.031537427699103677547
-0.029128605092788126263
-0.084497408280907154721
-0.065429337429497108625
-0.00094733055601365799211
-0.014433680915905060943
-0.097211159227464122301
-0.26366634635686375665
-0.35504654295371751438
-0.070821602506017253265
-0.06176222759941800422
0.058115670960192558625
-0.015337052312572423129
-0.042164307122434054043
0.14507231047729091111
-0.038601596928466104519
-0.084251827383172647745
0.0032804343665783020426
-0.043671886908117830972
0.061973389550640453627
-0.12650922837070774363
0.17178082004513509085
-0.023260213459967312571
0.11854871138743561243
0.0043401832243985987228
0.066004364557227454546
-0.085886322673121337501
-0.0060091726730743134227
-0.065142059504635155265
0.068822445365707085596
0.0049318982457003130576
-0.047125506409090578419
0.044612699955935995744
-0.092700166735021738429
0.023333658984078731874
0.009472717039933038069
0.023501381031088963008
0.010295781096074650349
0.016497580285034185027
0.0033481662717193627979
0.00090267347246453374585
0.0029558876218174000121

726
examples/pod/Ta/original/training_analysis.txt
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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 -754.209 -754.22 0.000180445 8.38015 8.39867 0.0247074
2 64 -753.854 -753.865 0.000175413 9.1725 9.13443 0.0267717
3 64 -754.047 -754.022 0.000391414 8.92431 9.01726 0.0258307
4 64 -754.268 -754.28 0.000186254 8.3864 8.38173 0.0283086
5 64 -753.79 -753.777 0.000205962 9.46775 9.47831 0.0286546
6 64 -754.03 -754.049 0.000287547 8.52055 8.46532 0.0275761
7 64 -754.325 -754.318 0.000111233 8.0873 8.12769 0.0254617
8 64 -753.985 -753.969 0.000252256 9.41514 9.42546 0.02552
9 64 -754.133 -754.142 0.000139339 8.8042 8.82135 0.0253
1 64 -754.287 -754.22 0.00103656 7.62361 8.39867 0.0872505
2 64 -753.822 -753.865 0.000669768 8.74983 9.13443 0.0859215
3 64 -754.146 -754.022 0.00193367 8.28434 9.01726 0.0840776
4 64 -754.307 -754.28 0.000431563 7.84275 8.38173 0.0815043
5 64 -753.817 -753.777 0.000624098 8.94456 9.47831 0.089878
6 64 -754.124 -754.049 0.00117005 7.71339 8.46532 0.0876329
7 64 -754.336 -754.318 0.000281729 7.7025 8.12769 0.0732944
8 64 -753.995 -753.969 0.000403431 9.09919 9.42546 0.081154
9 64 -754.139 -754.142 5.06706e-05 8.40426 8.82135 0.0830059
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.058 -631.02 0.000702448 16.4939 16.6259 0.0496485
11 54 -631.708 -631.72 0.000213427 15.5801 15.5867 0.051722
12 54 -631.388 -631.386 4.1557e-05 15.8976 15.9238 0.0478846
13 54 -632.563 -632.576 0.000245133 14.5778 14.5598 0.047202
14 54 -630.45 -630.45 3.8958e-06 17.0068 16.9634 0.0517715
15 54 -631.664 -631.669 9.21388e-05 16.0525 16.0576 0.0554714
16 54 -632.442 -632.431 0.000195155 14.6674 14.6981 0.0504075
17 54 -630.954 -630.96 0.000103494 15.949 15.9907 0.0544735
18 54 -623.363 -623.378 0.000285615 24.6106 24.6764 0.0711599
10 54 -630.169 -631.02 0.0157516 16.7673 16.6259 0.114506
11 54 -630.983 -631.72 0.0136488 15.5608 15.5867 0.106009
12 54 -630.607 -631.386 0.0144261 15.8292 15.9238 0.107592
13 54 -631.933 -632.576 0.0119069 14.4247 14.5598 0.0985411
14 54 -629.763 -630.45 0.0127177 16.7943 16.9634 0.121477
15 54 -630.942 -631.669 0.0134624 16.0075 16.0576 0.10929
16 54 -631.598 -632.431 0.015422 14.8825 14.6981 0.10287
17 54 -630.239 -630.96 0.0133556 15.866 15.9907 0.107291
18 54 -622.843 -623.378 0.00990963 24.1402 24.6764 0.18205
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.911 -555.899 0.000245718 6.07249 6.08462 0.0174058
20 48 -555.911 -555.922 0.000233017 6.27409 6.29707 0.018194
21 48 -555.801 -555.8 1.49476e-05 6.00727 6.0211 0.0183433
22 48 -556.208 -556.196 0.000251784 5.09429 5.12796 0.0155119
23 48 -555.489 -555.489 4.97614e-06 7.02978 7.05022 0.0205784
24 48 -556.028 -556.028 3.35049e-06 5.60917 5.61188 0.016851
25 48 -555.976 -555.968 0.000165329 5.9806 5.97922 0.0150427
26 48 -556.034 -556.047 0.000275449 5.59417 5.54445 0.0174274
27 48 -555.74 -555.748 0.000170843 6.46363 6.47893 0.0190855
19 48 -555.975 -555.899 0.00157668 5.42862 6.08462 0.0627389
20 48 -555.977 -555.922 0.00114462 5.56995 6.29707 0.077646
21 48 -555.823 -555.8 0.00047455 5.61947 6.0211 0.0624074
22 48 -556.226 -556.196 0.000620443 4.70674 5.12796 0.0635167
23 48 -555.605 -555.489 0.00242243 6.23263 7.05022 0.0882631
24 48 -556.064 -556.028 0.000760895 5.1424 5.61188 0.0661812
25 48 -556.037 -555.968 0.00142656 5.32458 5.97922 0.0758428
26 48 -556.036 -556.047 0.0002321 5.17241 5.54445 0.0636474
27 48 -555.802 -555.748 0.00112666 5.85151 6.47893 0.0793416
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.6899 -23.6894 0.000243313 0.0022626 0.000622275 0.000387522
29 2 -23.6901 -23.6899 8.76995e-05 0.00225304 0.000616605 0.000386409
30 2 -23.6904 -23.69 0.000179924 0.00321106 0.000881043 0.000776661
31 2 -23.6912 -23.691 0.000112997 3.70719e-06 0 1.47862e-06
32 2 -23.6903 -23.6905 0.000119841 0.00220903 0.000598227 0.000380766
33 2 -23.6903 -23.6904 5.8766e-05 0.00219823 0.000592572 0.00037942
34 2 -23.6898 -23.6892 0.000317461 0.00227561 0.000627936 0.000389266
35 2 -23.6908 -23.6905 0.000183184 0.00317447 0.000864014 0.000770615
36 2 -23.6903 -23.6899 0.000174857 0.00223681 0.000615215 0.000382741
37 2 -23.6905 -23.6906 5.0474e-05 0.00221987 0.000603873 0.000381562
38 2 -23.6909 -23.6902 0.000325787 0.00391838 0.0010737 0.00116134
39 2 -23.6902 -23.6893 0.000453047 0.00323155 0.000890013 0.000780864
40 2 -23.6902 -23.6898 0.000231083 0.00392438 0.00108025 0.00116108
41 2 -23.6897 -23.6897 6.68264e-06 0.0031686 0.000868003 0.000767253
42 2 -23.69 -23.6901 5.67414e-05 0.00505535 0.00137382 0.00116258
43 2 -23.6888 -23.6881 0.000354129 0.00229315 0.000633613 0.000391902
44 2 -23.6902 -23.6892 0.000488046 0.00321737 0.00088801 0.000776855
45 2 -23.6899 -23.6895 0.000171946 0.00320872 0.000886001 0.000774807
46 2 -23.6876 -23.6863 0.000642774 0.0022937 0.000640678 0.000390176
47 2 -23.69 -23.6901 6.2759e-05 0.00314026 0.000841016 0.000766443
48 2 -23.6908 -23.6908 1.51844e-05 0.00316104 0.000850007 0.000770864
49 2 -23.6901 -23.6903 7.87864e-05 0.0038777 0.00104432 0.00115663
50 2 -23.6907 -23.6906 6.05381e-05 0.00388902 0.00105083 0.00115868
51 2 -23.6904 -23.6907 0.0001457 0.00222945 0.000603891 0.000384185
52 2 -23.6907 -23.6906 4.99195e-05 0.00317935 0.000859006 0.000773796
53 2 -23.6908 -23.6907 5.44764e-05 0.00317742 0.000859011 0.000772972
54 2 -23.6901 -23.6902 7.00158e-05 0.00321303 0.000873005 0.000780053
55 2 -23.6895 -23.6889 0.000299833 0.00320765 0.000880031 0.000776277
56 2 -23.6897 -23.6901 0.000233849 0.00219594 0.000593997 0.000377778
57 2 -23.6884 -23.6874 0.000481555 0.00323471 0.000903059 0.000777448
58 2 -23.6903 -23.6898 0.000269815 0.00319203 0.000874001 0.000773001
59 2 -23.6902 -23.6904 9.50569e-05 3.07143e-06 0 1.14673e-06
60 2 -23.69 -23.6904 0.000158865 0.00222922 0.00060675 0.000382921
61 2 -23.6886 -23.6889 0.000137351 0.00312015 0.000825005 0.000765689
62 2 -23.6904 -23.6905 6.15331e-05 0.00545114 0.00147578 0.00153501
63 2 -23.6903 -23.6906 0.000132613 0.00224911 0.00059966 0.000389527
64 2 -23.6901 -23.6895 0.000327614 0.0022505 0.000619438 0.000385484
65 2 -23.6902 -23.6899 0.000179904 0.00321626 0.000886012 0.000777295
66 2 -23.6898 -23.6893 0.000253466 0.00504615 0.00139648 0.00115566
67 2 -23.6903 -23.6905 8.40229e-05 0.0022176 0.000593983 0.000383239
68 2 -23.6892 -23.6898 0.000293904 0.00314856 0.000834059 0.000772345
69 2 -23.6895 -23.69 0.000250582 0.00220758 0.000589769 0.000382025
70 2 -23.6904 -23.6906 6.11994e-05 0.00220855 0.000593978 0.000381768
71 2 -23.6901 -23.6902 7.3581e-05 0.00392762 0.00108432 0.00116077
72 2 -23.6904 -23.6906 0.00010496 0.00224708 0.000602468 0.000388108
73 2 -23.69 -23.6898 0.000106407 0.00320919 0.000879069 0.000776988
74 2 -23.69 -23.6903 0.000139467 2.57183e-06 0 7.647e-07
75 2 -23.6909 -23.6906 0.000143661 0.00226116 0.000613775 0.000389209
76 2 -23.6903 -23.6906 0.000157806 3.44309e-06 0 1.40542e-06
77 2 -23.6906 -23.6906 6.60232e-06 0.00318315 0.000859033 0.000775232
78 2 -23.6891 -23.6879 0.000575143 0.00323296 0.000901011 0.000777514
79 2 -23.6908 -23.6907 6.44187e-05 0.00314574 0.000847006 0.000766988
80 2 -23.69 -23.69 2.04594e-05 0.00226391 0.000619447 0.000388635
81 2 -23.6898 -23.6896 7.65908e-05 0.0031811 0.000874073 0.000769685
82 2 -23.6907 -23.6907 6.05923e-06 0.0022528 0.000612376 0.000387177
83 2 -23.6901 -23.6902 2.54142e-05 0.00320667 0.000875005 0.000777619
84 2 -23.6888 -23.6879 0.000458274 0.00396717 0.00111207 0.00116558
85 2 -23.6903 -23.6901 5.99805e-05 0.00319818 0.000868018 0.000777201
86 2 -23.691 -23.6908 8.19975e-05 0.00225421 0.000608113 0.000388613
87 2 -23.6905 -23.6906 4.11032e-05 0.0045362 0.00121767 0.000783889
88 2 -23.6904 -23.6907 0.000145264 0.00224716 0.000602477 0.000388232
89 2 -23.6897 -23.6903 0.000261181 0.00387483 0.0010435 0.00115582
90 2 -23.6903 -23.6907 0.000204716 0.00222792 0.000601074 0.00038465
91 2 -23.6901 -23.6901 2.031e-05 0.00317643 0.000873023 0.000767951
92 2 -23.6894 -23.6884 0.000484472 0.00228128 0.00063218 0.000389362
93 2 -23.6895 -23.6887 0.000419983 0.00394568 0.00109247 0.00116478
94 2 -23.6905 -23.6905 3.12092e-05 0.00318183 0.000861015 0.000773965
95 2 -23.6898 -23.6897 5.75851e-05 0.00229229 0.000625129 0.000393774
96 2 -23.6902 -23.6906 0.000189623 2.64294e-06 0 8.37552e-07
97 2 -23.6895 -23.6888 0.00034917 0.0022554 0.000625114 0.000385228
98 2 -23.6888 -23.6893 0.000269829 0.00312551 0.00082906 0.000765741
99 2 -23.6879 -23.6874 0.0002742 0.00398073 0.00112024 0.00116778
100 2 -23.6907 -23.6907 2.81271e-05 0.00224313 0.00061094 0.000385273
101 2 -23.6885 -23.6894 0.000466977 0.00222435 0.000588355 0.000386517
102 2 -23.6906 -23.69 0.00028376 0.00321077 0.000881006 0.000776968
103 2 -23.6895 -23.69 0.000266351 0.00315543 0.00084502 0.000770165
104 2 -23.6905 -23.6908 0.000123662 0.00223968 0.000599642 0.000387094
105 2 -23.6904 -23.6898 0.000308514 0.00321254 0.000880022 0.000777611
106 2 -23.6901 -23.6906 0.000224284 0.00317787 0.000856001 0.000774181
107 2 -23.6905 -23.6906 6.95804e-05 0.00313365 0.000839002 0.00076532
108 2 -23.6896 -23.6888 0.000406101 0.00320965 0.000891019 0.00077328
109 2 -23.6907 -23.69 0.000358763 0.00225878 0.000619429 0.00038705
110 2 -23.6888 -23.6877 0.000530236 0.00394556 0.00108759 0.00116673
111 2 -23.6911 -23.691 6.27316e-05 0.00316427 0.000854004 0.000770782
112 2 -23.6898 -23.689 0.00037975 2.34336e-06 0 9.22679e-07
113 2 -23.6901 -23.69 8.59002e-05 2.59614e-06 0 1.01354e-06
114 2 -23.6902 -23.6906 0.000198195 0.00317936 0.000858001 0.000774029
115 2 -23.6902 -23.6906 0.00019314 0.0031808 0.000868007 0.000770991
116 2 -23.6898 -23.6902 0.000215185 0.00219767 0.000592589 0.00037891
117 2 -23.69 -23.6905 0.000220441 0.00314591 0.000850029 0.000765659
118 2 -23.6909 -23.6905 0.000222385 0.00319041 0.00087401 0.000772237
119 2 -23.6894 -23.6896 0.000103896 0.00314513 0.000832019 0.000771117
120 2 -23.6883 -23.6874 0.000445707 0.00395186 0.00109578 0.00116599
121 2 -23.69 -23.6896 0.000217667 0.0022964 0.000626524 0.000393845
122 2 -23.69 -23.6904 0.000211142 1.41383e-06 0 5.74041e-07
123 2 -23.69 -23.6906 0.000280485 0.00222724 0.000598227 0.000384919
124 2 -23.6888 -23.6891 0.000148511 0.00311228 0.000818007 0.000764844
125 2 -23.6897 -23.6901 0.000208179 0.00320072 0.000874077 0.000775696
126 2 -23.6901 -23.6905 0.000174492 0.0022128 0.000593998 0.000382105
127 2 -23.6902 -23.6899 0.000190403 0.00322276 0.000886012 0.000778976
28 2 -23.6918 -23.6894 0.00120494 0.000691411 0.000622275 1.77083e-05
29 2 -23.6921 -23.6899 0.00109824 0.000690307 0.000616605 1.84335e-05
30 2 -23.6922 -23.69 0.00110998 0.000974857 0.000881043 3.20839e-05
31 2 -23.6927 -23.691 0.000868212 1.12278e-06 0 4.49186e-07
32 2 -23.6918 -23.6905 0.000655149 0.000683186 0.000598227 2.09181e-05
33 2 -23.6914 -23.6904 0.000501861 0.000682384 0.000592572 2.19664e-05
34 2 -23.6918 -23.6892 0.00130759 0.000690346 0.000627936 1.58888e-05
35 2 -23.6923 -23.6905 0.000922675 0.000967331 0.000864014 3.52243e-05
36 2 -23.6922 -23.6899 0.00112613 0.000694066 0.000615215 1.9488e-05
37 2 -23.6922 -23.6906 0.000824299 0.00068637 0.000603873 1.95444e-05
38 2 -23.6925 -23.6902 0.00117021 0.00118945 0.0010737 4.72543e-05
39 2 -23.6917 -23.6893 0.00120825 0.000976262 0.000890013 2.88639e-05
40 2 -23.6922 -23.6898 0.00119312 0.00119606 0.00108025 4.72753e-05
41 2 -23.6917 -23.6897 0.00102525 0.000976785 0.000868003 3.62875e-05
42 2 -23.6923 -23.6901 0.00109763 0.00151723 0.00137382 4.85816e-05
43 2 -23.691 -23.6881 0.00142959 0.000692415 0.000633613 1.50278e-05
44 2 -23.6918 -23.6892 0.00127568 0.000981698 0.00088801 3.12679e-05
45 2 -23.6921 -23.6895 0.00126954 0.000983402 0.000886001 3.25841e-05
46 2 -23.6895 -23.6863 0.00161236 0.0007016 0.000640678 1.5442e-05
47 2 -23.6908 -23.6901 0.000352079 0.000957127 0.000841016 3.86922e-05
48 2 -23.692 -23.6908 0.000578165 0.000953859 0.000850007 3.53732e-05
49 2 -23.6917 -23.6903 0.000712312 0.00116459 0.00104432 4.9025e-05
50 2 -23.6926 -23.6906 0.00101948 0.00116385 0.00105083 4.61378e-05
51 2 -23.6923 -23.6907 0.000834962 0.000682401 0.000603891 1.96539e-05
52 2 -23.6925 -23.6906 0.000968958 0.000952539 0.000859006 3.12315e-05
53 2 -23.6927 -23.6907 0.00098523 0.000953877 0.000859011 3.20091e-05
54 2 -23.6919 -23.6902 0.000856101 0.000964953 0.000873005 3.09721e-05
55 2 -23.6916 -23.6889 0.00134056 0.000968668 0.000880031 3.02362e-05
56 2 -23.6913 -23.6901 0.000563597 0.000685357 0.000593997 2.22718e-05
57 2 -23.6905 -23.6874 0.00151613 0.000992385 0.000903059 3.06828e-05
58 2 -23.6922 -23.6898 0.00121532 0.000969889 0.000874001 3.21653e-05
59 2 -23.6923 -23.6904 0.000932073 9.25038e-07 0 3.45196e-07
60 2 -23.6922 -23.6904 0.00089492 0.000686964 0.00060675 2.01891e-05
61 2 -23.689 -23.6889 3.6863e-05 0.000938546 0.000825005 3.86087e-05
62 2 -23.6918 -23.6905 0.000642025 0.00167193 0.00147578 7.247e-05
63 2 -23.6916 -23.6906 0.000534161 0.000665882 0.00059966 1.65919e-05
64 2 -23.6917 -23.6895 0.00112266 0.000694207 0.000619438 1.86216e-05
65 2 -23.6922 -23.6899 0.00119335 0.000980482 0.000886012 3.17296e-05
66 2 -23.6918 -23.6893 0.00124808 0.00156232 0.00139648 5.17952e-05
67 2 -23.6913 -23.6905 0.00044606 0.000671143 0.000593983 1.9338e-05
68 2 -23.6905 -23.6898 0.000334407 0.000932637 0.000834059 3.45852e-05
69 2 -23.6907 -23.69 0.00036863 0.000669617 0.000589769 2.04565e-05
70 2 -23.6916 -23.6906 0.000505365 0.000676543 0.000593978 2.05635e-05
71 2 -23.6924 -23.6902 0.00111028 0.00121118 0.00108432 5.17935e-05
72 2 -23.6918 -23.6906 0.000614424 0.000667994 0.000602468 1.60549e-05
73 2 -23.6918 -23.6898 0.00101283 0.000975624 0.000879069 3.29922e-05
74 2 -23.6911 -23.6903 0.000419408 7.89625e-07 0 2.34874e-07
75 2 -23.6925 -23.6906 0.000929604 0.000678351 0.000613775 1.54393e-05
76 2 -23.6921 -23.6906 0.000759841 1.03073e-06 0 4.20644e-07
77 2 -23.6921 -23.6906 0.000744306 0.000953518 0.000859033 3.19262e-05
78 2 -23.6908 -23.6879 0.00146431 0.000996812 0.000901011 3.23985e-05
79 2 -23.692 -23.6907 0.000667773 0.000956406 0.000847006 3.70758e-05
80 2 -23.6923 -23.69 0.00116278 0.0006871 0.000619447 1.7264e-05
81 2 -23.6919 -23.6896 0.00116847 0.000975006 0.000874073 3.51606e-05
82 2 -23.6926 -23.6907 0.000979635 0.000681577 0.000612376 1.73299e-05
83 2 -23.6922 -23.6902 0.00099548 0.000965523 0.000875005 3.03112e-05
84 2 -23.6908 -23.6879 0.00146818 0.00122674 0.00111207 4.68082e-05
85 2 -23.6923 -23.6901 0.00109469 0.000952851 0.000868018 2.87533e-05
86 2 -23.6924 -23.6908 0.000755468 0.000671736 0.000608113 1.55029e-05
87 2 -23.692 -23.6906 0.000692247 0.00133382 0.00121767 2.98825e-05
88 2 -23.6919 -23.6907 0.00062718 0.000668946 0.000602477 1.66754e-05
89 2 -23.6915 -23.6903 0.000632722 0.00116969 0.0010435 5.14262e-05
90 2 -23.6922 -23.6907 0.000739111 0.00067789 0.000601074 1.90765e-05
91 2 -23.6921 -23.6901 0.000988795 0.000981681 0.000873023 3.68068e-05
92 2 -23.6913 -23.6884 0.0014319 0.000695157 0.00063218 1.55211e-05
93 2 -23.6913 -23.6887 0.00133808 0.00120533 0.00109247 4.60215e-05
94 2 -23.6921 -23.6905 0.000757333 0.000955761 0.000861015 3.16073e-05
95 2 -23.692 -23.6897 0.00111657 0.000678806 0.000625129 1.3631e-05
96 2 -23.6919 -23.6906 0.000655643 8.08999e-07 0 2.55337e-07
97 2 -23.6914 -23.6888 0.00130073 0.000697713 0.000625114 1.8082e-05
98 2 -23.6896 -23.6893 0.000164824 0.000942556 0.00082906 3.92685e-05
99 2 -23.6904 -23.6874 0.00151999 0.00123917 0.00112024 4.85478e-05
100 2 -23.6926 -23.6907 0.00096406 0.000683823 0.00061094 1.72197e-05
101 2 -23.6899 -23.6894 0.000261391 0.000661824 0.000588355 1.92634e-05
102 2 -23.6923 -23.69 0.00115025 0.000973605 0.000881006 3.09278e-05
103 2 -23.6907 -23.69 0.000364988 0.00095414 0.00084502 3.73136e-05
104 2 -23.692 -23.6908 0.000613372 0.000671136 0.000599642 1.77643e-05
105 2 -23.692 -23.6898 0.00109782 0.000970256 0.000880022 3.02917e-05
106 2 -23.6919 -23.6906 0.000647444 0.000957212 0.000856001 3.38332e-05
107 2 -23.6919 -23.6906 0.000617933 0.000945787 0.000839002 3.57056e-05
108 2 -23.6914 -23.6888 0.00134141 0.000990197 0.000891019 3.3896e-05
109 2 -23.6924 -23.69 0.00117654 0.000690285 0.000619429 1.68066e-05
110 2 -23.6906 -23.6877 0.00145128 0.00119039 0.00108759 4.19607e-05
111 2 -23.6925 -23.691 0.000720704 0.000958778 0.000854004 3.53766e-05
112 2 -23.6917 -23.689 0.0013576 7.15726e-07 0 2.8221e-07
113 2 -23.6919 -23.69 0.000981125 7.85408e-07 0 3.07206e-07
114 2 -23.692 -23.6906 0.000706258 0.00095699 0.000858001 3.32579e-05
115 2 -23.6924 -23.6906 0.000902794 0.000974211 0.000868007 3.55471e-05
116 2 -23.6912 -23.6902 0.000489011 0.000678477 0.000592589 2.10303e-05
117 2 -23.6916 -23.6905 0.000567882 0.000963367 0.000850029 3.85862e-05
118 2 -23.6927 -23.6905 0.00108868 0.000973856 0.00087401 3.35978e-05
119 2 -23.69 -23.6896 0.000200954 0.000929319 0.000832019 3.31269e-05
120 2 -23.6905 -23.6874 0.00151876 0.00119766 0.00109578 4.15986e-05
121 2 -23.6918 -23.6896 0.00111189 0.000677012 0.000626524 1.25634e-05
122 2 -23.6923 -23.6904 0.000945443 4.39417e-07 0 1.78208e-07
123 2 -23.6918 -23.6906 0.000621136 0.000673814 0.000598227 1.91644e-05
124 2 -23.6893 -23.6891 8.13335e-05 0.000925489 0.000818007 3.6275e-05
125 2 -23.692 -23.6901 0.000906909 0.000976194 0.000874077 3.51474e-05
126 2 -23.6916 -23.6905 0.000534189 0.000677147 0.000593998 2.02667e-05
127 2 -23.6922 -23.6899 0.00115391 0.000978972 0.000886012 3.15178e-05
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.4377 -46.4379 4.91765e-05 0.00271512 0.00126595 0.000372242
129 4 -46.4398 -46.4385 0.000335932 0.00344207 0.00149255 0.000490669
130 4 -46.4356 -46.4364 0.000198063 0.00115439 0.000810592 0.000139388
131 4 -46.4404 -46.4416 0.000291132 0.00361094 0.00128368 0.000582656
132 4 -46.4169 -46.417 9.04715e-06 0.00277089 0.00118615 0.000361479
133 4 -46.4384 -46.4405 0.000524333 0.00343794 0.00121244 0.000535298
134 4 -46.438 -46.438 1.89735e-05 0.00394789 0.00235823 0.000434397
135 4 -46.4466 -46.4459 0.000176572 0.00381811 0.00203395 0.000478248
136 4 -46.4357 -46.4357 1.30824e-05 0.00197336 0.00169085 0.000209168
137 4 -46.4397 -46.4382 0.000372142 0.0027453 0.00116005 0.000346417
138 4 -46.4272 -46.4263 0.000223263 0.00113922 0.000529702 0.000108291
139 4 -46.4415 -46.4433 0.000439952 0.00361254 0.00181842 0.000422871
140 4 -46.4388 -46.439 5.73813e-05 0.00313191 0.00141697 0.000436038
141 4 -46.4316 -46.4324 0.000199331 0.00364948 0.00101047 0.000631094
142 4 -46.412 -46.4127 0.000169968 0.00457672 0.00180196 0.000802677
143 4 -46.4425 -46.4432 0.000179056 0.00266655 0.00169159 0.000260943
144 4 -46.431 -46.4315 0.000123353 0.00459123 0.00168054 0.000837515
145 4 -46.4337 -46.4356 0.000470595 0.00266337 0.000959304 0.000365496
146 4 -46.4388 -46.4377 0.000286451 0.00337715 0.00121771 0.000555369
147 4 -46.4279 -46.4284 0.000146101 0.00300773 0.00206008 0.000293777
148 4 -46.4324 -46.4323 2.38578e-05 0.00245404 0.00062742 0.000360281
149 4 -46.4413 -46.4423 0.000257866 0.00358687 0.00242444 0.000408843
150 4 -46.4372 -46.4366 0.000143733 0.00113272 0.000532124 0.000136585
151 4 -46.4307 -46.4308 4.18066e-05 0.00346916 0.00139999 0.000521681
152 4 -46.4327 -46.4331 0.000112487 0.00115333 0.000727277 9.20524e-05
153 4 -46.4342 -46.4343 3.88801e-05 0.00271703 0.00128445 0.000335174
154 4 -46.43 -46.4306 0.000143382 0.00275608 0.00131575 0.000313723
155 4 -46.4465 -46.4457 0.000204066 0.00409476 0.00180789 0.000668819
156 4 -46.4359 -46.4359 5.75524e-06 0.00270203 0.0018693 0.00021132
157 4 -46.4399 -46.4421 0.000552951 0.00238962 0.000602093 0.000321183
158 4 -46.4357 -46.4344 0.000312875 0.00196152 0.00109298 0.000211811
159 4 -46.4382 -46.4363 0.000463649 0.00377394 0.00183915 0.000491885
160 4 -46.4237 -46.4239 4.87133e-05 0.00350743 0.00146346 0.000546868
161 4 -46.4275 -46.4281 0.000142594 0.00251309 0.00085845 0.00033082
162 4 -46.4264 -46.4269 0.000134355 0.00320748 0.00184572 0.000389218
163 4 -46.4234 -46.4211 0.000554142 0.00375786 0.00130915 0.000579316
164 4 -46.4307 -46.4322 0.000376284 0.00165886 0.000725311 0.000223801
165 4 -46.4306 -46.4294 0.000286671 0.00275535 0.00106833 0.00037507
166 4 -46.4451 -46.4451 9.3992e-06 0.00285865 0.00177604 0.000269359
167 4 -46.4348 -46.4359 0.000269305 0.00383999 0.00237607 0.000464931
168 4 -46.439 -46.4397 0.000177636 0.00110284 0.0011194 1.54041e-05
169 4 -46.4268 -46.4283 0.000369141 0.00389853 0.001277 0.000706461
170 4 -46.4237 -46.4246 0.000213379 0.00250667 0.000803296 0.000309347
171 4 -46.4122 -46.413 0.000199998 0.00305957 0.00124832 0.000380026
172 4 -46.4348 -46.437 0.000558456 0.00203208 0.00133194 0.000203718
173 4 -46.4433 -46.4436 7.47375e-05 0.0033554 0.00117705 0.000548142
174 4 -46.4403 -46.4397 0.000136496 3.18132e-06 0 8.50451e-07
175 4 -46.4371 -46.4355 0.00039529 0.00359434 0.000933839 0.000648741
176 4 -46.4338 -46.4348 0.000234434 0.0036275 0.00117329 0.000591294
177 4 -46.4361 -46.4349 0.00028948 0.00379661 0.00134949 0.000665795
178 4 -46.4272 -46.4265 0.000185066 0.00365585 0.00124894 0.000654554
179 4 -46.4373 -46.437 5.96721e-05 0.00159955 0.000938419 0.000178431
180 4 -46.429 -46.4289 1.43398e-05 0.00369624 0.00128635 0.000574313
181 4 -46.441 -46.4425 0.000386214 0.00245856 0.000948555 0.000338045
182 4 -46.4304 -46.4287 0.00042641 0.00347172 0.00142432 0.000497756
183 4 -46.4331 -46.4334 5.52752e-05 0.0036309 0.00127638 0.000551486
184 4 -46.4396 -46.4388 0.000202432 0.00162362 0.000818694 0.000195237
185 4 -46.4414 -46.442 0.000160417 0.00265222 0.00188774 0.000183861
186 4 -46.4375 -46.439 0.000371764 0.00159817 0.000821568 0.000189537
187 4 -46.4371 -46.437 2.43106e-05 0.00292136 0.00148232 0.00037264
188 4 -46.4279 -46.4272 0.000153902 0.0029352 0.00129389 0.000356574
189 4 -46.439 -46.438 0.000234169 0.00378948 0.00162729 0.000573914
190 4 -46.4202 -46.4201 3.94314e-05 0.00403462 0.00239524 0.000475499
191 4 -46.4456 -46.4452 8.66786e-05 0.00337598 0.00121933 0.000516836
192 4 -46.4444 -46.446 0.000410975 0.00267143 0.00130533 0.000303016
193 4 -46.4355 -46.4345 0.000246163 0.00269077 0.000832334 0.000422949
194 4 -46.4426 -46.4446 0.000493724 0.00237071 0.000974421 0.00024051
195 4 -46.4411 -46.4418 0.000158472 0.00359616 0.00133923 0.000621894
196 4 -46.4373 -46.4364 0.000218873 0.00375516 0.00178674 0.000532141
197 4 -46.4451 -46.4464 0.000318647 0.00241362 0.000658878 0.000345747
198 4 -46.4488 -46.4498 0.000248884 0.00365839 0.00213506 0.000432166
199 4 -46.4255 -46.4272 0.000434343 0.00354502 0.00105079 0.000600013
200 4 -46.4269 -46.4279 0.000229238 0.00354192 0.00148767 0.000528786
201 4 -46.4418 -46.44 0.000447306 0.0023984 0.000757203 0.000284455
202 4 -46.4364 -46.4372 0.000196725 0.00274256 0.00150559 0.000289218
203 4 -46.4233 -46.4226 0.000159716 0.00272711 0.00160171 0.000376249
204 4 -46.4429 -46.4435 0.000150434 0.00375857 0.0015903 0.000570746
205 4 -46.4393 -46.4399 0.000160326 0.00362563 0.00153049 0.000531464
206 4 -46.4377 -46.4377 5.64647e-07 0.00450724 0.00244025 0.00055168
207 4 -46.444 -46.4456 0.000383007 0.00260797 0.00113392 0.000348551
208 4 -46.4389 -46.4391 6.18068e-05 0.00381806 0.00183073 0.000511099
209 4 -46.4438 -46.4431 0.000175439 0.00111222 0.000576687 0.000107461
210 4 -46.4406 -46.4397 0.000222227 0.0026435 0.00120417 0.000314193
211 4 -46.4363 -46.4364 1.02829e-05 0.00341527 0.00146166 0.000554687
212 4 -46.4275 -46.4266 0.000237721 0.00277207 0.00135962 0.000267195
213 4 -46.4338 -46.434 4.74815e-05 0.00291562 0.00139113 0.000371929
214 4 -46.4361 -46.4363 4.82667e-05 0.00398659 0.00250335 0.000495671
215 4 -46.4329 -46.4345 0.000389786 0.00302727 0.00104164 0.000514928
216 4 -46.4383 -46.4388 0.000112309 0.00294056 0.00109829 0.000409401
217 4 -46.4387 -46.4403 0.000388594 0.00116483 0.000606989 0.0001457
218 4 -46.4251 -46.4229 0.000572319 0.00119294 0.000736524 0.000110947
219 4 -46.4182 -46.4181 3.70933e-05 0.00394063 0.00202841 0.000575042
220 4 -46.4404 -46.4405 2.35622e-05 0.00267455 0.00115819 0.000384845
221 4 -46.4096 -46.4098 5.39267e-05 0.00283416 0.00175957 0.000287317
222 4 -46.4417 -46.4403 0.000332099 0.0023593 0.000953404 0.000267634
223 4 -46.4379 -46.4377 4.975e-05 0.00160659 0.00092618 0.000129317
224 4 -46.4177 -46.4165 0.000283914 0.0025408 0.000757366 0.000325609
225 4 -46.4409 -46.4403 0.000140404 0.00263599 0.000772539 0.000405375
226 4 -46.4397 -46.4384 0.00033387 0.00237389 0.000561202 0.000308684
227 4 -46.4404 -46.4389 0.00037103 0.0027371 0.00165088 0.000277225
128 4 -46.4371 -46.4379 0.000204996 0.000769041 0.00126595 0.000150686
129 4 -46.4396 -46.4385 0.000261731 0.00079817 0.00149255 0.000185336
130 4 -46.4351 -46.4364 0.000322882 0.000528389 0.000810592 0.000103932
131 4 -46.4397 -46.4416 0.000454192 0.000954971 0.00128368 0.000102832
132 4 -46.4177 -46.417 0.000192844 0.000800122 0.00118615 0.000108538
133 4 -46.438 -46.4405 0.000616544 0.000807017 0.00121244 9.37763e-05
134 4 -46.4374 -46.438 0.000141819 0.00121872 0.00235823 0.000292079
135 4 -46.4455 -46.4459 9.25101e-05 0.00119551 0.00203395 0.000238544
136 4 -46.4353 -46.4357 0.000110993 0.000911085 0.00169085 0.000257432
137 4 -46.4392 -46.4382 0.000237713 0.000763195 0.00116005 9.57986e-05
138 4 -46.4273 -46.4263 0.000263388 0.000522903 0.000529702 8.52105e-06
139 4 -46.4408 -46.4433 0.000622155 0.000942956 0.00181842 0.000221098
140 4 -46.4383 -46.439 0.000165039 0.00106552 0.00141697 9.51901e-05
141 4 -46.4317 -46.4324 0.000191168 0.000976638 0.00101047 5.54453e-05
142 4 -46.4132 -46.4127 0.000129721 0.00115712 0.00180196 0.000184666
143 4 -46.4417 -46.4432 0.000394131 0.000763653 0.00169159 0.000206671
144 4 -46.4312 -46.4315 7.91677e-05 0.00124297 0.00168054 0.000114839
145 4 -46.4336 -46.4356 0.000510984 0.000779675 0.000959304 4.26454e-05
146 4 -46.4386 -46.4377 0.000218258 0.000819501 0.00121771 0.00011952
147 4 -46.4279 -46.4284 0.00012709 0.000936397 0.00206008 0.000301834
148 4 -46.4323 -46.4323 7.54832e-06 0.000579467 0.00062742 5.13565e-05
149 4 -46.4405 -46.4423 0.000454283 0.000956751 0.00242444 0.000384739
150 4 -46.4369 -46.4366 7.70733e-05 0.000523581 0.000532124 3.79501e-05
151 4 -46.4306 -46.4308 6.07688e-05 0.000823907 0.00139999 0.000151066
152 4 -46.4324 -46.4331 0.000169441 0.000525193 0.000727277 5.70314e-05
153 4 -46.4341 -46.4343 6.20876e-05 0.000778357 0.00128445 0.000143065
154 4 -46.4299 -46.4306 0.000174738 0.00078402 0.00131575 0.000129067
155 4 -46.4454 -46.4457 6.57804e-05 0.000962341 0.00180789 0.000235389
156 4 -46.4353 -46.4359 0.0001471 0.000775401 0.0018693 0.000256527
157 4 -46.4395 -46.4421 0.000659682 0.000574563 0.000602093 2.03015e-05
158 4 -46.4353 -46.4344 0.000208868 0.000902301 0.00109298 8.20355e-05
159 4 -46.4377 -46.4363 0.000359484 0.00108565 0.00183915 0.000223777
160 4 -46.4241 -46.4239 5.06785e-05 0.000832864 0.00146346 0.000192101
161 4 -46.4277 -46.4281 0.000114944 0.000573355 0.00085845 8.75065e-05
162 4 -46.4265 -46.4269 8.91051e-05 0.00109055 0.00184572 0.000231348
163 4 -46.424 -46.4211 0.00072371 0.000966655 0.00130915 8.41656e-05
164 4 -46.4308 -46.4322 0.000350887 0.000755537 0.000725311 2.54027e-05
165 4 -46.4306 -46.4294 0.000301591 0.000766794 0.00106833 8.21566e-05
166 4 -46.444 -46.4451 0.000278637 0.000912901 0.00177604 0.000224698
167 4 -46.4344 -46.4359 0.000374086 0.00108988 0.00237607 0.000374313
168 4 -46.4386 -46.4397 0.000257119 0.000510855 0.0011194 0.000109746
169 4 -46.427 -46.4283 0.000332277 0.00111464 0.001277 5.05544e-05
170 4 -46.4241 -46.4246 0.000132019 0.000582122 0.000803296 5.30282e-05
171 4 -46.4134 -46.413 9.96181e-05 0.000964099 0.00124832 6.31174e-05
172 4 -46.4346 -46.437 0.000604263 0.000917197 0.00133194 0.000155225
173 4 -46.4425 -46.4436 0.000268139 0.000804419 0.00117705 0.000111075
174 4 -46.4395 -46.4397 5.64773e-05 7.26107e-07 0 1.98439e-07
175 4 -46.4368 -46.4355 0.000321093 0.000959349 0.000933839 5.777e-05
176 4 -46.434 -46.4348 0.000193884 0.000969397 0.00117329 5.52874e-05
177 4 -46.4358 -46.4349 0.000222992 0.00110672 0.00134949 6.87184e-05
178 4 -46.4274 -46.4265 0.000217248 0.000988634 0.00124894 7.70631e-05
179 4 -46.4367 -46.437 7.6117e-05 0.000733057 0.000938419 6.84905e-05
180 4 -46.4289 -46.4289 1.02533e-07 0.00097334 0.00128635 9.50299e-05
181 4 -46.4403 -46.4425 0.00056367 0.000554516 0.000948555 0.000133597
182 4 -46.4305 -46.4287 0.00043307 0.000825276 0.00142432 0.000152396
183 4 -46.433 -46.4334 9.30393e-05 0.00097486 0.00127638 8.68675e-05
184 4 -46.4392 -46.4388 9.76835e-05 0.000742952 0.000818694 3.36081e-05
185 4 -46.4405 -46.442 0.000370936 0.000772787 0.00188774 0.000250319
186 4 -46.437 -46.439 0.000502652 0.000730469 0.000821568 4.56319e-05
187 4 -46.4364 -46.437 0.000138942 0.000938118 0.00148232 0.000164778
188 4 -46.428 -46.4272 0.000191369 0.000953793 0.00129389 8.7248e-05
189 4 -46.4383 -46.438 6.91107e-05 0.00108436 0.00162729 0.000150032
190 4 -46.4208 -46.4201 0.000188527 0.00125568 0.00239524 0.00036137
191 4 -46.4446 -46.4452 0.000169444 0.000786202 0.00121933 0.000104546
192 4 -46.4436 -46.446 0.000621674 0.000746772 0.00130533 0.000125339
193 4 -46.4354 -46.4345 0.000229947 0.000774319 0.000832334 6.38214e-05
194 4 -46.4419 -46.4446 0.000662218 0.00056933 0.000974421 7.40072e-05
195 4 -46.4402 -46.4418 0.00038388 0.00095475 0.00133923 0.000119519
196 4 -46.4367 -46.4364 7.76038e-05 0.00110276 0.00178674 0.00017742
197 4 -46.4442 -46.4464 0.000564744 0.000552481 0.000658878 5.50577e-05
198 4 -46.4476 -46.4498 0.000547136 0.00105468 0.00213506 0.000287087
199 4 -46.4259 -46.4272 0.000334078 0.000819024 0.00105079 6.01446e-05
200 4 -46.4271 -46.4279 0.000192352 0.000816547 0.00148767 0.000171266
201 4 -46.4413 -46.44 0.00030608 0.000567279 0.000757203 4.75697e-05
202 4 -46.4363 -46.4372 0.000237217 0.000763694 0.00150559 0.000172609
203 4 -46.4237 -46.4226 0.000261011 0.000798353 0.00160171 0.000246339
204 4 -46.4421 -46.4435 0.000362586 0.00108237 0.0015903 0.000146732
205 4 -46.4385 -46.4399 0.00036037 0.000953554 0.00153049 0.000136474
206 4 -46.4371 -46.4377 0.000145796 0.00123145 0.00244025 0.00037918
207 4 -46.4432 -46.4456 0.000596345 0.000753377 0.00113392 0.000101873
208 4 -46.4385 -46.4391 0.00016124 0.00107758 0.00183073 0.000223202
209 4 -46.4429 -46.4431 5.49626e-05 0.000508527 0.000576687 2.25944e-05
210 4 -46.44 -46.4397 6.3407e-05 0.000769688 0.00120417 9.89998e-05
211 4 -46.436 -46.4364 8.70214e-05 0.00081992 0.00146166 0.000207744
212 4 -46.4276 -46.4266 0.000258397 0.000785827 0.00135962 0.000119639
213 4 -46.4334 -46.434 0.000153493 0.000947286 0.00139113 0.000139032
214 4 -46.4354 -46.4363 0.000203255 0.00121446 0.00250335 0.000306275
215 4 -46.4331 -46.4345 0.000351328 0.000936333 0.00104164 2.98026e-05
216 4 -46.4379 -46.4388 0.000226621 0.000920269 0.00109829 7.17455e-05
217 4 -46.4382 -46.4403 0.00052244 0.000531317 0.000606989 5.124e-05
218 4 -46.4258 -46.4229 0.000736077 0.000545914 0.000736524 6.85647e-05
219 4 -46.419 -46.4181 0.000234167 0.00112389 0.00202841 0.000227651
220 4 -46.4397 -46.4405 0.000204323 0.000772457 0.00115819 0.000120482
221 4 -46.411 -46.4098 0.000297877 0.000798683 0.00175957 0.000229002
222 4 -46.4409 -46.4403 0.000139934 0.000575912 0.000953404 9.46508e-05
223 4 -46.4372 -46.4377 0.00012022 0.000737062 0.00092618 6.79861e-05
224 4 -46.4186 -46.4165 0.000514259 0.000581901 0.000757366 5.62231e-05
225 4 -46.4401 -46.4403 4.15514e-05 0.000771919 0.000772539 1.39274e-05
226 4 -46.4394 -46.4384 0.000248737 0.000580113 0.000561202 1.1736e-05
227 4 -46.4402 -46.4389 0.000328877 0.00074323 0.00165088 0.000204305
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -279.068 -279.069 1.83776e-05 1.7477 1.75635 0.00116558
229 24 -279.791 -279.784 0.000264394 0.866521 0.905767 0.00752857
230 24 -279.889 -279.902 0.00051761 0.0809759 0.00156595 0.00391868
231 24 -279.578 -279.584 0.000242648 1.06072 1.03557 0.00691744
232 24 -279.791 -279.784 0.000265016 0.866519 0.90564 0.00751433
233 24 -279.304 -279.302 8.99605e-05 1.79424 1.77197 0.00752271
234 24 -279.554 -279.556 8.77497e-05 1.45981 1.40563 0.00887208
235 24 -279.248 -279.247 5.63853e-05 0.504779 0.481396 0.00630388
236 24 -279.304 -279.302 9.008e-05 1.79425 1.77195 0.00752544
237 24 -279.248 -279.247 5.67335e-05 0.504211 0.480948 0.00619436
238 24 -279.889 -279.896 0.000282806 0.0813086 0.0106055 0.00396453
239 24 -279.578 -279.584 0.000243248 1.06133 1.03584 0.00687461
240 24 -279.129 -279.124 0.000182586 1.7975 1.80955 0.00481203
241 24 -279.378 -279.379 4.73031e-05 0.883412 0.898269 0.00826809
242 24 -279.378 -279.379 4.69416e-05 0.883073 0.898081 0.00820581
243 24 -279.129 -279.124 0.000182551 1.79749 1.80952 0.00481233
244 24 -279.889 -279.902 0.00051761 0.0809759 0.00157037 0.00391759
245 24 -279.793 -279.793 1.1555e-06 0.799601 0.839261 0.00686074
246 24 -279.889 -279.896 0.000282806 0.0813086 0.0106024 0.00396468
247 24 -279.201 -279.206 0.000209252 0.0582135 0.00532652 0.00403798
248 24 -279.554 -279.556 8.7648e-05 1.45982 1.40563 0.00886961
249 24 -279.793 -279.793 1.28051e-06 0.799606 0.839263 0.00685441
228 24 -278.953 -279.069 0.00481877 1.26313 1.75635 0.0209482
229 24 -279.863 -279.784 0.00327225 0.971882 0.905767 0.0116026
230 24 -279.98 -279.902 0.00326332 0.0482427 0.00156595 0.00276742
231 24 -279.588 -279.584 0.000139135 1.39326 1.03557 0.0277325
232 24 -279.863 -279.784 0.0032729 0.971877 0.90564 0.0116028
233 24 -279.215 -279.302 0.00363678 1.93007 1.77197 0.021959
234 24 -279.559 -279.556 0.000136169 1.77751 1.40563 0.0300787
235 24 -279.085 -279.247 0.00672749 0.703794 0.481396 0.0229762
236 24 -279.215 -279.302 0.00363662 1.93009 1.77195 0.0219599
237 24 -279.086 -279.247 0.00672271 0.702016 0.480948 0.0229352
238 24 -279.98 -279.896 0.0034972 0.0522531 0.0106055 0.00281769
239 24 -279.588 -279.584 0.000136329 1.39385 1.03584 0.0277342
240 24 -278.999 -279.124 0.00523601 1.49048 1.80955 0.0220947
241 24 -279.289 -279.379 0.00374701 1.24976 0.898269 0.0277285
242 24 -279.289 -279.379 0.00374626 1.2496 0.898081 0.0277452
243 24 -278.999 -279.124 0.00523604 1.49047 1.80952 0.0220897
244 24 -279.98 -279.902 0.00326332 0.0482427 0.00157037 0.00276678
245 24 -279.864 -279.793 0.00296698 0.913779 0.839261 0.0132501
246 24 -279.98 -279.896 0.0034972 0.0522531 0.0106024 0.00281817
247 24 -279.035 -279.206 0.00713683 0.333792 0.00532652 0.0180584
248 24 -279.559 -279.556 0.000136331 1.77751 1.40563 0.0300776
249 24 -279.864 -279.793 0.00296709 0.913793 0.839263 0.0132537
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.18 -345.176 0.000149521 1.1708 1.0574 0.0128882
251 30 -346.372 -346.362 0.000337914 1.23075 1.22028 0.0104598
252 30 -345.791 -345.796 0.000135865 2.01282 2.11286 0.0153279
253 30 -345.164 -345.165 1.00392e-05 1.76194 1.76583 0.0136372
254 30 -346.584 -346.594 0.000329085 0.0917985 0.0114887 0.00568222
255 30 -346.41 -346.396 0.000450269 1.00411 0.995468 0.0113875
256 30 -345.324 -345.319 0.000157024 1.72934 1.77204 0.0149377
257 30 -345.591 -345.595 0.000134991 1.47457 1.51601 0.0166446
258 30 -345.991 -345.986 0.000179918 1.37961 1.40625 0.0148557
259 30 -345.388 -345.384 0.000135534 0.983548 0.963574 0.0138473
260 30 -346.584 -346.583 3.59813e-05 0.0919321 0.0126741 0.00566524
261 30 -345.449 -345.452 0.000106876 2.73163 2.78772 0.0164682
262 30 -346.584 -346.594 0.000329093 0.0918064 0.0114883 0.00568119
263 30 -345.274 -345.282 0.000270085 1.94287 1.87314 0.0123734
264 30 -345.928 -345.929 2.71684e-05 2.01939 2.10087 0.0141533
265 30 -345.108 -345.112 0.000126273 3.4058 3.35807 0.016912
266 30 -346.364 -346.367 8.78759e-05 1.33179 1.3358 0.010613
267 30 -346.584 -346.583 3.59823e-05 0.0918355 0.0125474 0.00570569
268 30 -344.914 -344.914 4.29494e-07 3.37158 3.44183 0.0161052
269 30 -345.844 -345.837 0.000246653 1.63035 1.60877 0.0100971
270 30 -344.983 -344.984 3.79677e-05 2.52022 2.54263 0.0135929
271 30 -346.398 -346.394 0.000138358 1.19353 1.21168 0.00964876
250 30 -345.096 -345.176 0.00267329 1.68934 1.0574 0.0466722
251 30 -346.642 -346.362 0.00933787 1.28241 1.22028 0.035605
252 30 -346.046 -345.796 0.00835521 2.27048 2.11286 0.0394027
253 30 -344.96 -345.165 0.00681452 2.37822 1.76583 0.061833
254 30 -346.87 -346.594 0.00921003 0.498489 0.0114887 0.039035
255 30 -346.642 -346.396 0.00819802 1.43178 0.995468 0.0522569
256 30 -345.103 -345.319 0.00722461 2.51767 1.77204 0.068347
257 30 -345.539 -345.595 0.00186367 2.39812 1.51601 0.0677885
258 30 -346.117 -345.986 0.0043757 2.09756 1.40625 0.0629648
259 30 -345.534 -345.384 0.00500104 1.58851 0.963574 0.0491695
260 30 -346.87 -346.583 0.00957566 0.498716 0.0126741 0.0390217
261 30 -345.348 -345.452 0.00348444 3.57815 2.78772 0.073189
262 30 -346.87 -346.594 0.00920992 0.498525 0.0114883 0.0390386
263 30 -345.378 -345.282 0.00319175 2.3634 1.87314 0.0509432
264 30 -346.038 -345.929 0.00362838 2.85371 2.10087 0.0700216
265 30 -344.877 -345.112 0.00783751 3.64452 3.35807 0.0745166
266 30 -346.635 -346.367 0.00891474 1.40295 1.3358 0.0352071
267 30 -346.87 -346.583 0.00957615 0.498307 0.0125474 0.0390103
268 30 -344.756 -344.914 0.00525055 3.28619 3.44183 0.071232
269 30 -346.114 -345.837 0.00924948 1.77619 1.60877 0.0377265
270 30 -344.904 -344.984 0.00267028 2.46865 2.54263 0.0537653
271 30 -346.637 -346.394 0.00809404 1.60743 1.21168 0.0533867
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1105.65 -1105.6 0.000498395 31.2102 31.3985 0.153267
273 100 -1099.61 -1099.67 0.000632044 31.8167 32.0317 0.148068
274 100 -1121.33 -1121.32 0.000138019 20.5626 20.8108 0.136356
272 100 -1105.73 -1105.6 0.00132652 31.7126 31.3985 0.304348
273 100 -1100.91 -1099.67 0.0123907 31.8826 32.0317 0.290684
274 100 -1123.08 -1121.32 0.0176003 21.1326 20.8108 0.255858
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.889 -279.912 0.000941236 0.0813084 0.00275309 0.00375574
276 48 -555.36 -555.359 1.27784e-06 0.0521694 0.00302063 0.00165231
277 40 -459.216 -459.216 5.35466e-06 5.0297 5.04614 0.00616256
278 40 -461.144 -461.144 7.40974e-06 0.0531365 0.00558274 0.00260864
279 24 -279.691 -279.635 0.00233667 1.5851 1.2888 0.0126006
280 30 -346.584 -346.593 0.000295816 0.0917981 0.0084462 0.00554957
281 30 -345.745 -345.745 1.93623e-05 3.1131 3.12496 0.0202455
275 24 -279.98 -279.912 0.00283872 0.0522535 0.00275309 0.00307175
276 48 -554.093 -555.359 0.0263875 1.78468 0.00302063 0.0692327
277 40 -459.26 -459.216 0.00109821 3.73608 5.04614 0.0669938
278 40 -460.29 -461.144 0.0213566 1.19028 0.00558274 0.0581254
279 24 -279.919 -279.635 0.0118091 0.888499 1.2888 0.0212119
280 30 -346.87 -346.593 0.00924329 0.498489 0.0084462 0.0389036
281 30 -346.218 -345.745 0.0157725 2.77576 3.12496 0.0658948
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.991 -66.9907 3.2881e-05 6.14792e-14 0 9.14828e-15
283 8 -72.9578 -72.9578 1.31649e-07 7.78506e-13 0 1.18414e-13
284 8 -94.1461 -94.1457 4.36523e-05 5.42518e-14 0 8.69554e-15
285 8 -94.5542 -94.5547 6.50714e-05 5.46183e-14 0 7.35156e-15
286 8 -79.4383 -79.4384 5.72707e-06 9.41422e-13 0 1.20212e-13
287 8 -69.6268 -69.6278 0.000130209 7.72442e-14 0 1.08817e-14
288 8 -82.6047 -82.6049 2.52181e-05 5.46246e-14 0 9.58317e-15
289 8 14.8905 14.8905 2.55961e-08 3.15478e-12 0 5.21363e-13
290 8 -94.368 -94.3676 4.89694e-05 6.06972e-14 0 7.7628e-15
291 8 -89.2475 -89.2482 8.48065e-05 4.45671e-14 0 6.20443e-15
292 8 -87.2123 -87.212 3.54747e-05 6.64768e-14 0 9.45925e-15
293 8 -93.6686 -93.669 4.91406e-05 1.93826e-14 0 2.74041e-15
294 8 -7.98917 -7.98917 1.75264e-07 2.57315e-12 0 3.8396e-13
295 8 -84.9835 -84.9828 8.72365e-05 3.50244e-14 0 5.89543e-15
296 8 -92.537 -92.5364 7.37466e-05 2.76438e-14 0 4.08222e-15
297 8 -26.7761 -26.7761 4.99459e-07 2.8087e-12 0 3.98297e-13
298 8 -77.5439 -77.5441 2.81489e-05 1.17336e-13 0 1.80226e-14
299 8 -80.1137 -80.1142 6.99133e-05 8.97215e-14 0 1.2082e-14
300 8 -42.143 -42.143 1.11833e-06 1.84587e-12 0 3.02425e-13
301 8 -91.0405 -91.0407 1.77303e-05 6.3171e-14 0 9.20024e-15
302 8 -84.4993 -84.4992 9.04496e-06 4.10335e-13 0 6.90459e-14
303 8 -61.8251 -61.8252 1.25338e-05 5.81001e-14 0 9.10704e-15
304 8 -91.1569 -91.1569 3.01368e-07 8.63714e-14 0 1.41573e-14
305 8 -54.6587 -54.6587 2.17675e-06 1.94382e-12 0 2.75157e-13
306 8 -72.2778 -72.2773 6.72543e-05 3.06093e-14 0 5.08652e-15
307 8 -74.924 -74.9233 7.73502e-05 1.22159e-13 0 2.0362e-14
308 8 -64.7981 -64.7981 2.58446e-06 7.2406e-13 0 1.07422e-13
309 8 -93.0483 -93.0483 7.87923e-06 6.23038e-14 0 7.49206e-15
310 8 -64.3872 -64.387 2.74065e-05 4.80471e-14 0 7.89737e-15
311 8 -88.3528 -88.3529 5.6935e-06 3.26222e-13 0 4.21144e-14
282 8 -66.9226 -66.9907 0.00851139 7.28364e-15 0 1.24204e-15
283 8 -72.9479 -72.9578 0.00123379 7.60742e-14 0 1.22195e-14
284 8 -94.142 -94.1457 0.000463561 1.76682e-14 0 2.42665e-15
285 8 -94.5423 -94.5547 0.00155023 2.84682e-14 0 3.86405e-15
286 8 -79.3858 -79.4384 0.00657353 4.13828e-14 0 6.686e-15
287 8 -69.5784 -69.6278 0.00618286 9.89595e-15 0 1.71245e-15
288 8 -82.4924 -82.6049 0.0140607 9.94611e-15 0 1.46973e-15
289 8 14.9024 14.8905 0.00149208 4.32536e-14 0 6.9163e-15
290 8 -94.3408 -94.3676 0.00335132 1.87325e-14 0 3.01136e-15
291 8 -89.1928 -89.2482 0.00692579 1.50251e-14 0 2.33702e-15
292 8 -87.1375 -87.212 0.00930907 8.61401e-15 0 1.25888e-15
293 8 -93.636 -93.669 0.00411914 7.99725e-15 0 1.34384e-15
294 8 -8.02472 -7.98917 0.00444415 1.13162e-13 0 1.73098e-14
295 8 -84.887 -84.9828 0.0119786 6.43409e-15 0 9.24775e-16
296 8 -92.4996 -92.5364 0.00459374 4.1075e-14 0 6.67334e-15
297 8 -26.7279 -26.7761 0.00603084 7.69671e-14 0 1.29783e-14
298 8 -77.4411 -77.5441 0.012872 8.73241e-15 0 1.31787e-15
299 8 -79.9987 -80.1142 0.0144406 6.55367e-15 0 1.10261e-15
300 8 -42.1108 -42.143 0.00402648 9.98011e-14 0 1.41479e-14
301 8 -90.9988 -91.0407 0.00523579 1.84485e-14 0 2.6706e-15
302 8 -84.4893 -84.4992 0.00124531 5.13765e-14 0 7.97706e-15
303 8 -61.6136 -61.8252 0.0264486 1.00157e-14 0 1.81024e-15
304 8 -91.1609 -91.1569 0.000497767 5.61342e-15 0 9.21106e-16
305 8 -54.7188 -54.6587 0.0075029 1.3937e-13 0 2.21517e-14
306 8 -72.2205 -72.2773 0.00709239 2.99879e-15 0 4.64511e-16
307 8 -74.8438 -74.9233 0.00994191 1.5489e-14 0 2.50048e-15
308 8 -64.8627 -64.7981 0.00807383 1.78779e-14 0 2.65781e-15
309 8 -93.0458 -93.0483 0.000318133 6.54696e-14 0 8.82893e-15
310 8 -64.2622 -64.387 0.0156045 6.24947e-15 0 8.06792e-16
311 8 -88.3655 -88.3529 0.00157556 4.80924e-14 0 6.37968e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.7636 -16.7636 2.2052e-06 3.5413e-15 0 1.25501e-15
313 2 16.3141 16.3141 5.46448e-08 6.56083e-13 0 2.06177e-13
314 2 -21.2091 -21.2091 1.63887e-06 1.79802e-14 0 5.39972e-15
315 2 -15.7805 -15.7805 3.46137e-07 5.52111e-14 0 1.51088e-14
316 2 -19.0022 -19.0022 4.57237e-07 6.88201e-14 0 1.91468e-14
317 2 -22.6205 -22.6206 1.88679e-05 1.50611e-14 0 4.70758e-15
318 2 4.09688 4.09689 1.05113e-07 4.45519e-13 0 1.36588e-13
319 2 56.2628 56.2628 1.46176e-09 1.62894e-12 0 5.76851e-13
320 2 -22.5851 -22.5851 1.7962e-05 2.29843e-15 0 8.32867e-16
321 2 -21.7956 -21.7955 4.69516e-05 5.48514e-15 0 1.63736e-15
322 2 33.1101 33.1101 1.7539e-08 1.46939e-12 0 4.84825e-13
323 2 -20.8859 -20.886 5.60635e-05 6.31561e-15 0 2.16529e-15
324 2 -23.6018 -23.6013 0.000247998 1.8578e-14 0 6.90987e-15
325 2 -23.2073 -23.2073 2.81672e-05 1.38315e-14 0 3.50647e-15
326 2 -19.8982 -19.8981 4.39633e-05 5.35761e-15 0 1.89228e-15
327 2 -23.4057 -23.4055 0.000121772 1.55585e-14 0 5.55266e-15
328 2 -4.78132 -4.78132 1.75421e-07 3.70014e-13 0 1.19657e-13
329 2 -18.8649 -18.8649 2.54691e-05 6.39105e-15 0 2.05379e-15
330 2 -17.8131 -17.8131 1.08027e-05 3.11952e-15 0 1.18525e-15
331 2 -11.1972 -11.1972 2.24823e-07 4.95211e-14 0 1.59327e-14
332 2 -23.6846 -23.6967 0.00605601 3.11352e-14 0 1.12626e-14
312 2 -16.669 -16.7636 0.0473171 2.72787e-15 0 7.77292e-16
313 2 16.2811 16.3141 0.0165027 2.85553e-13 0 1.15437e-13
314 2 -21.1912 -21.2091 0.00891072 2.93792e-15 0 1.05587e-15
315 2 -15.7892 -15.7805 0.00431871 7.06234e-14 0 2.86417e-14
316 2 -18.9802 -19.0022 0.0109809 8.46289e-15 0 3.28094e-15
317 2 -22.6155 -22.6206 0.00254929 1.14068e-14 0 4.60569e-15
318 2 4.12664 4.09689 0.0148768 1.80291e-14 0 5.35191e-15
319 2 56.26 56.2628 0.00139207 2.69088e-13 0 7.78817e-14
320 2 -22.5572 -22.5851 0.0139415 4.86422e-15 0 1.86143e-15
321 2 -21.7985 -21.7955 0.0014848 1.71783e-15 0 5.74627e-16
322 2 33.1241 33.1101 0.00703555 1.13563e-13 0 2.95152e-14
323 2 -20.9266 -20.886 0.0202812 1.30632e-15 0 5.01191e-16
324 2 -23.5757 -23.6013 0.0128391 4.84012e-15 0 1.94831e-15
325 2 -23.1691 -23.2073 0.019114 1.49416e-15 0 4.66315e-16
326 2 -19.9607 -19.8981 0.0312903 2.47615e-14 0 1.00582e-14
327 2 -23.4194 -23.4055 0.00696952 2.33685e-15 0 9.41359e-16
328 2 -4.7727 -4.78132 0.0043096 1.4932e-14 0 4.83818e-15
329 2 -18.9152 -18.8649 0.0251249 2.42607e-15 0 8.07008e-16
330 2 -17.8085 -17.8131 0.00231256 2.10118e-15 0 7.05779e-16
331 2 -11.2175 -11.1972 0.0101652 1.12693e-14 0 4.01722e-15
332 2 -23.6854 -23.6967 0.00563957 5.94513e-15 0 2.37744e-15
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.076 -19.076 5.40108e-07 6.79652e-13 0 1.53883e-13
334 4 -34.8741 -34.8736 0.00011767 7.23261e-15 0 1.59495e-15
335 4 -43.95 -43.95 7.03038e-06 5.73497e-15 0 1.20602e-15
336 4 -40.9919 -40.9919 2.0883e-06 6.10901e-14 0 1.45904e-14
337 4 -43.454 -43.4539 5.83733e-06 6.29325e-14 0 1.45397e-14
338 4 -42.6858 -42.6861 6.39646e-05 1.47825e-14 0 3.60068e-15
339 4 -33.2246 -33.2247 8.66738e-06 6.83022e-15 0 1.49056e-15
340 4 -26.8627 -26.8627 5.34957e-08 4.33917e-13 0 9.96307e-14
341 4 -25.5194 -25.5199 0.000115648 8.07545e-15 0 2.20785e-15
342 4 3.46307 3.46307 2.27176e-07 4.46626e-13 0 1.05699e-13
343 4 -31.5958 -31.5959 4.96511e-05 5.8973e-15 0 1.44827e-15
344 4 -45.1004 -45.1005 2.63125e-05 2.35857e-14 0 6.39188e-15
345 4 -46.0525 -46.0523 6.00796e-05 1.56182e-14 0 3.43686e-15
346 4 -30.0012 -30.0012 2.20193e-06 1.03262e-14 0 2.61794e-15
347 4 -22.8503 -22.8504 1.36859e-05 4.82639e-15 0 1.11086e-15
348 4 -9.16469 -9.16469 4.68319e-07 6.03467e-13 0 1.58208e-13
349 4 -24.1506 -24.1503 6.49415e-05 5.56353e-15 0 1.26056e-15
350 4 -46.4364 -46.4268 0.00240092 1.55029e-14 0 3.86324e-15
351 4 -28.4512 -28.4511 2.67546e-06 8.88111e-15 0 2.25196e-15
352 4 40.3416 40.3416 1.31972e-09 3.08026e-12 0 6.59873e-13
353 4 19.6179 19.6179 5.59967e-08 1.61515e-12 0 3.54308e-13
354 4 -26.9547 -26.9544 7.94977e-05 5.87064e-15 0 1.4113e-15
355 4 -46.3252 -46.3237 0.000375576 1.67166e-14 0 3.88271e-15
356 4 -45.8279 -45.8289 0.000274167 7.99702e-15 0 1.85676e-15
357 4 -38.1605 -38.1603 5.89892e-05 9.08522e-15 0 2.12215e-15
358 4 -32.9197 -32.9197 1.24224e-06 1.40677e-13 0 3.45509e-14
359 4 -41.2729 -41.2727 6.26115e-05 9.51859e-15 0 2.35499e-15
360 4 -39.7532 -39.7533 3.56174e-05 8.24501e-15 0 1.9237e-15
361 4 -37.5474 -37.5474 2.33631e-06 1.7122e-13 0 3.6467e-14
362 4 -36.5254 -36.526 0.000125676 1.82941e-14 0 3.93055e-15
363 4 -45.0166 -45.0161 0.000137839 5.47466e-15 0 1.29229e-15
333 4 -19.1102 -19.076 0.00856028 1.13975e-14 0 2.70693e-15
334 4 -34.8805 -34.8736 0.00172477 5.99244e-15 0 1.55335e-15
335 4 -43.9456 -43.95 0.00110757 1.85606e-15 0 4.6466e-16
336 4 -40.9624 -40.9919 0.00738232 8.04521e-15 0 1.93329e-15
337 4 -43.4612 -43.4539 0.00181223 4.08023e-14 0 1.17518e-14
338 4 -42.7093 -42.6861 0.00580357 5.26946e-15 0 1.13594e-15
339 4 -33.2542 -33.2247 0.00739071 2.49588e-15 0 4.76611e-16
340 4 -26.8899 -26.8627 0.00680289 8.64912e-15 0 2.02256e-15
341 4 -25.5115 -25.5199 0.00209021 1.10006e-15 0 2.95337e-16
342 4 3.5372 3.46307 0.0185333 4.2539e-14 0 1.08071e-14
343 4 -31.6593 -31.5959 0.0158413 9.49793e-16 0 2.14456e-16
344 4 -45.1393 -45.1005 0.00971032 4.02186e-15 0 1.04587e-15
345 4 -46.0812 -46.0523 0.00722938 2.19793e-15 0 5.26212e-16
346 4 -30.0873 -30.0012 0.021537 1.56653e-15 0 4.39718e-16
347 4 -22.8911 -22.8504 0.0101635 1.30782e-16 0 3.14734e-17
348 4 -9.14668 -9.16469 0.00450287 4.73502e-14 0 1.35037e-14
349 4 -24.1247 -24.1503 0.00640612 6.46844e-16 0 1.50451e-16
350 4 -46.4357 -46.4268 0.00223504 2.60592e-15 0 5.85753e-16
351 4 -28.5305 -28.4511 0.0198478 5.17424e-15 0 1.44355e-15
352 4 40.3708 40.3416 0.0072967 6.95982e-14 0 1.50139e-14
353 4 19.5301 19.6179 0.0219643 4.38456e-14 0 1.11228e-14
354 4 -26.9958 -26.9544 0.0103564 1.68846e-15 0 4.14817e-16
355 4 -46.336 -46.3237 0.00306741 3.45298e-15 0 8.14331e-16
356 4 -45.8572 -45.8289 0.00706332 2.88038e-14 0 8.26086e-15
357 4 -38.1875 -38.1603 0.00680166 3.97173e-15 0 1.04666e-15
358 4 -32.9114 -32.9197 0.00208702 2.69239e-14 0 7.58915e-15
359 4 -41.3239 -41.2727 0.0128063 2.32393e-14 0 6.61478e-15
360 4 -39.8008 -39.7533 0.0118626 4.12541e-15 0 1.09554e-15
361 4 -37.5462 -37.5474 0.000298775 5.64247e-15 0 1.25847e-15
362 4 -36.5333 -36.526 0.00184749 1.88088e-15 0 4.34012e-16
363 4 -45.037 -45.0161 0.00523283 1.72236e-15 0 3.71976e-16

28
examples/pod/Ta/original/training_errors.txt
View File

@ -1,20 +1,20 @@
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000214 0.000229 0.026459 0.033403
Displaced_BCC.xyz 9 486 0.000209 0.000287 0.053305 0.066888
Displaced_FCC.xyz 9 432 0.000152 0.000186 0.017604 0.022189
Elastic_BCC.xyz 100 200 0.000196 0.000243 0.000634 0.000877
Elastic_FCC.xyz 100 400 0.000216 0.000265 0.000394 0.000521
GSF_110.xyz 22 528 0.000172 0.000224 0.006132 0.009864
GSF_112.xyz 22 660 0.000157 0.000198 0.012122 0.019875
Liquid.xyz 3 300 0.000423 0.000471 0.145897 0.185382
Surface.xyz 7 236 0.000515 0.000959 0.006765 0.019565
Volume_A15.xyz 30 240 0.000034 0.000048 0.000000 0.000000
Volume_BCC.xyz 21 42 0.000318 0.001323 0.000000 0.000000
Volume_FCC.xyz 31 124 0.000132 0.000443 0.000000 0.000000
Displaced_A15.xyz 9 576 0.000734 0.000910 0.083747 0.104676
Displaced_BCC.xyz 9 486 0.013400 0.013506 0.116625 0.147720
Displaced_FCC.xyz 9 432 0.001087 0.001257 0.071065 0.088334
Elastic_BCC.xyz 100 200 0.000910 0.000977 0.000028 0.000038
Elastic_FCC.xyz 100 400 0.000265 0.000320 0.000133 0.000192
GSF_110.xyz 22 528 0.003509 0.004039 0.018409 0.037396
GSF_112.xyz 22 660 0.006533 0.007048 0.052733 0.087426
Liquid.xyz 3 300 0.010439 0.012451 0.283630 0.364927
Surface.xyz 7 236 0.012644 0.015285 0.051079 0.114146
Volume_A15.xyz 30 240 0.006857 0.008902 0.000000 0.000000
Volume_BCC.xyz 21 42 0.012731 0.016854 0.000000 0.000000
Volume_FCC.xyz 31 124 0.008044 0.010050 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.000194 0.000428 0.025009 0.057039
All files 363 4224 0.003630 0.006802 0.065659 0.127899
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************