sid string | fid string | reference_energy float64 | num_atoms int64 | atomic_numbers list | pos list | energy float64 | forces list | cell list | fixed list | tags list | vae_embeddings list |
|---|---|---|---|---|---|---|---|---|---|---|---|
random1832616 | frame148 | -541.316591 | 100 | [
11
] | [
0,
2.007526397705078,
14.97918701171875
] | -545.148915 | [
-0.007603390142321587,
-0.32950085401535034,
-0.31160005927085876
] | [
10.096034049987793,
0,
0
] | [
true
] | [
0
] | [[-0.25244140625,0.1627197265625,-0.9462890625,0.242919921875,0.4306640625,-0.61181640625,-0.1599121(...TRUNCATED) |
random498840 | frame25 | -156.353291 | 45 | [
73
] | [
6.213058948516846,
9.165943145751953,
26.010286331176758
] | -154.652199 | [
-0.07478927820920944,
0.7890411019325256,
0.12293735146522522
] | [
9.366964340209961,
0,
-2.812547206878662
] | [
true
] | [
0
] | [[-0.01715087890625,0.1785888671875,0.2159423828125,0.167236328125,-0.039398193359375,-0.26928710937(...TRUNCATED) |
random1550360 | frame72 | -318.684808 | 103 | [
20
] | [
0,
0,
16.18999671936035
] | -321.309303 | [
-0.026933589950203896,
0.04359712079167366,
-0.026361659169197083
] | [
7.436524868011475,
0,
-4.2934794425964355
] | [
true
] | [
0
] | [[-0.394287109375,-0.017608642578125,0.2095947265625,0.385009765625,0.62060546875,-0.427978515625,-1(...TRUNCATED) |
random1720231 | frame248 | -1,321.013872 | 148 | [
73
] | [
3.576465606689453,
3.633681058883667,
19.000808715820312
] | -1,327.209739 | [
-0.12194331735372543,
0.12072955816984177,
-0.6465282440185547
] | [
11.284363746643066,
0,
0
] | [
true
] | [
0
] | [[0.1907958984375,0.1490478515625,0.2578125,0.1920166015625,0.365234375,0.00801849365234375,-0.10760(...TRUNCATED) |
random1085230 | frame180 | -140.851605 | 53 | [
31
] | [
-0.8201038837432861,
3.276309013366699,
17.60770034790039
] | -141.492763 | [
0.0006990900146774948,
-0.0036199300084263086,
-0.012057050131261349
] | [
8.778554916381836,
0,
-0.07684668153524399
] | [
false
] | [
1
] | [[0.6279296875,0.1396484375,0.042388916015625,0.262451171875,-0.23974609375,0.424072265625,0.1762695(...TRUNCATED) |
random1266308 | frame158 | -546.17784 | 119 | [
78
] | [
3.846503973007202,
5.1434712409973145,
22.237398147583008
] | -548.146247 | [
-0.1623675525188446,
-0.21283501386642456,
-0.058391980826854706
] | [
13.187505722045898,
0,
2.446505308151245
] | [
true
] | [
0
] | [[-0.37451171875,0.4365234375,0.443603515625,0.248291015625,-0.205322265625,-0.0252532958984375,0.21(...TRUNCATED) |
random849013 | frame208 | -775.403216 | 104 | [
22
] | [
6.225419044494629,
2.567319631576538,
17.97215461730957
] | -780.50268 | [
-0.05387527868151665,
0.03206989914178848,
-0.37052246928215027
] | [
14.22952938079834,
0,
0
] | [
true
] | [
0
] | [[0.155029296875,-0.40478515625,-0.546875,-0.0472412109375,0.1605224609375,-0.005153656005859375,-0.(...TRUNCATED) |
random1472302 | frame120 | -105.578177 | 53 | [
37
] | [
0.8739347457885742,
6.308984756469727,
26.891307830810547
] | -107.047675 | [
0.0023070198949426413,
-0.0030495699029415846,
0.0032547900918871164
] | [
11.918763160705566,
0,
0
] | [
false
] | [
1
] | [[0.036651611328125,0.7978515625,0.1463623046875,0.2822265625,0.51806640625,-0.49072265625,0.3215332(...TRUNCATED) |
random581343 | frame3 | -237.074425 | 78 | [
11
] | [
-0.015489970333874226,
24.020591735839844,
21.197790145874023
] | -232.820246 | [
-0.1344127655029297,
0.04255035147070885,
0.24041405320167542
] | [
7.571631908416748,
0,
4.37148380279541
] | [
false
] | [
1
] | [[-1.0517578125,1.7578125,0.8212890625,0.265380859375,-0.0347900390625,0.828125,-0.489501953125,1.40(...TRUNCATED) |
random2201254 | frame252 | -278.044943 | 101 | [
29
] | [
6.133612632751465,
6.598020553588867,
15.395380973815918
] | -279.960861 | [
-0.015215279534459114,
0.03431333974003792,
-0.10352683067321777
] | [
12.26722526550293,
0,
0
] | [
true
] | [
0
] | [[-0.19873046875,-0.12744140625,0.1251220703125,-0.043304443359375,-0.40087890625,0.0357666015625,0.(...TRUNCATED) |
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