sid
string | fid
string | reference_energy
float64 | num_atoms
int64 | atomic_numbers
list | pos
list | energy
float64 | forces
list | cell
array 2D | fixed
list | tags
list | uma_embeddings
list | vae_embeddings
list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
random1331004
|
frame258
| -176.829538
| 71
| [20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,29,(...TRUNCATED)
| [[0.0,1.599778413772583,13.759834289550781],[0.0,12.919709205627441,9.605921745300293],[2.2961153984(...TRUNCATED)
| -181.547229
| [[0.009220699779689312,-0.03984773904085159,-0.136571004986763],[-0.005846399813890457,0.10513731837(...TRUNCATED)
|
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| [true,true,true,true,true,true,true,true,false,true,true,false,false,true,true,false,true,true,true,(...TRUNCATED)
| [0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,0(...TRUNCATED)
| [[-9.784318990568863e-7,-0.017601704224944115,0.00001823062848416157,-0.00010041538916993886,0.00007(...TRUNCATED)
| [[-0.19758367538452148,1.5392897129058838,0.28630608320236206,0.1419576108455658,0.30745190382003784(...TRUNCATED)
|
random1832616
|
frame148
| -541.316591
| 100
| [11,11,11,11,11,11,11,11,11,11,11,11,11,11,11,11,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,32,(...TRUNCATED)
| [[0.0,2.007526397705078,14.97918701171875],[0.0,7.934820175170898,20.23851203918457],[0.0,3.91976714(...TRUNCATED)
| -545.148915
| [[-0.007603390142321587,-0.32950085401535034,-0.31160005927085876],[-0.00489703007042408,-0.06452952(...TRUNCATED)
| [[10.096034049987793,0.0,0.0],[-0.0,11.85458755493164,5.259323596954346],[0.0,0.0,36.81526565551758](...TRUNCATED)
| [true,true,true,true,true,true,true,true,true,false,false,true,false,false,false,true,true,true,true(...TRUNCATED)
| [0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,1,1,1,1,1,0,0,0(...TRUNCATED)
| [[1.0845836868611514e-6,0.003941865637898445,0.000031651889003114775,0.0000612521544098854,0.0000186(...TRUNCATED)
| [[0.8238261342048645,1.35640549659729,0.5962570905685425,0.3748757243156433,0.6474388837814331,-0.43(...TRUNCATED)
|
random2256251
|
frame158
| -870.661487
| 102
| [77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,77,75,75,75,75,75,75,75,75,75,(...TRUNCATED)
| [[-5.99999978589949e-8,0.1447082757949829,17.123807907104492],[0.0012916099512949586,5.9155387878417(...TRUNCATED)
| -873.692157
| [[0.0019068600377067924,0.12793926894664764,0.4887658655643463],[0.004678879864513874,0.030218450352(...TRUNCATED)
| [[12.468442916870117,0.0,-0.0],[-6.234221458435059,13.891989707946777,-1.1576658487319946],[0.0,0.0,(...TRUNCATED)
| [true,false,true,true,false,true,true,false,true,true,false,true,true,false,true,true,false,true,tru(...TRUNCATED)
| [0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,1,0,0,0(...TRUNCATED)
| [[-0.000010401987310615368,0.032626960426568985,8.184294529200997e-6,-0.0003746203728951514,0.000071(...TRUNCATED)
| [[-0.06288683414459229,1.9059820175170898,-0.259159654378891,-0.43351393938064575,-0.188264667987823(...TRUNCATED)
|
random1179544
|
frame218
| -228.754695
| 63
| [19,19,19,19,19,19,19,19,19,19,19,19,19,19,19,19,16,16,16,16,16,16,16,16,16,16,16,16,16,16,16,16,16,(...TRUNCATED)
| [[8.142894744873047,3.1046948432922363,15.800968170166016],[8.142894744873047,7.85145902633667,20.56(...TRUNCATED)
| -231.344762
| [[-0.1642729938030243,-0.22522075474262238,-0.0774882435798645],[0.13136392831802368,0.0146889202296(...TRUNCATED)
| [[19.012205123901367,0.0,-0.0],[-0.0,9.493528366088867,0.026676399633288383],[0.0,0.0,37.97426223754(...TRUNCATED)
| [true,true,true,false,true,true,true,true,true,false,true,true,true,false,true,false,true,false,true(...TRUNCATED)
| [0,0,0,1,0,0,0,0,0,1,0,0,0,1,0,1,0,1,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,1,0,1,1,0(...TRUNCATED)
| [[5.005727871321142e-6,-0.0008094001095741987,0.00003655995169538073,-0.00013903716171626002,-0.0000(...TRUNCATED)
| [[-0.7657817006111145,-1.1938304901123047,-1.143429160118103,0.7411381006240845,-0.37254396080970764(...TRUNCATED)
|
random1444144
|
frame34
| -125.770056
| 35
| [20,20,20,20,20,20,20,20,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,50,6,6(...TRUNCATED)
| [[0.0,0.0,15.694717407226562],[0.013828249648213387,-0.017540710046887398,20.492923736572266],[0.0,4(...TRUNCATED)
| -126.669752
| [[0.026154909282922745,0.01756911911070347,0.31432271003723145],[0.020023759454488754,-0.01042035035(...TRUNCATED)
|
[
[
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0,
0
],
[
0,
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0
],
[
0,
0,
33.80400848388672
]
]
| [true,false,true,false,true,false,true,false,true,true,true,false,true,true,true,true,true,false,tru(...TRUNCATED)
|
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0,
0,
0,
0,
1,
0,
0,
2,
2,
2
] | [[1.4048531511434703e-6,-0.015068373642861843,0.000016081878129625693,-0.00005446514114737511,0.0000(...TRUNCATED)
| [[-0.4763021767139435,1.1939163208007812,0.02864193357527256,-0.09802355617284775,0.6408857703208923(...TRUNCATED)
|
random498840
|
frame25
| -156.353291
| 45
| [73,73,73,73,52,52,52,52,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,17,(...TRUNCATED)
| [[6.213058948516846,9.165943145751953,26.010286331176758],[6.153810024261475,2.299325466156006,27.66(...TRUNCATED)
| -154.652199
| [[-0.07478927820920944,0.7890411019325256,0.12293735146522522],[-0.49747031927108765,-0.126702144742(...TRUNCATED)
| [[9.366964340209961,0.0,-2.812547206878662],[-0.9394851326942444,12.837295532226562,7.99992275238037(...TRUNCATED)
| [true,false,true,true,true,true,true,true,true,true,true,true,true,true,true,true,false,true,true,tr(...TRUNCATED)
|
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0,
2
] | [[0.0000121486327770981,-0.01332269050180912,0.000015919409634079784,-0.00007575032213935629,-0.0001(...TRUNCATED)
| [[0.3685818612575531,0.13194380700588226,0.03397563099861145,-0.1723911315202713,0.04046143963932991(...TRUNCATED)
|
random2101429
|
frame115
| -96.355432
| 23
|
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16,
16,
16,
16,
16,
16,
6,
6,
1,
1,
1,
8,
8
] | [[3.203044891357422,16.03159523010254,16.590177536010742],[3.202394962310791,15.310057640075684,12.1(...TRUNCATED)
| -94.939199
| [[0.0028838100843131542,-0.07612449675798416,-0.025429479777812958],[0.008194190450012684,-0.0483475(...TRUNCATED)
| [[8.553166389465332,0.0,0.00976369995623827],[0.9199792742729187,16.762441635131836,-3.3555557727813(...TRUNCATED)
| [false,true,true,false,false,true,true,false,false,true,true,true,false,true,true,true,false,false,f(...TRUNCATED)
|
[
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1,
0,
0,
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2,
2,
2,
2,
2,
2,
2
] | [[-3.1862095966062043e-6,-0.023515399545431137,4.04095135309035e-6,-0.00013338157441467047,0.0000642(...TRUNCATED)
| [[0.5640896558761597,-0.21274667978286743,-0.2834324538707733,-1.0114152431488037,0.1878365576267242(...TRUNCATED)
|
random2482794
|
frame153
| -212.062154
| 52
| [83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,83,46,(...TRUNCATED)
| [[4.8931074142456055,8.334151268005371,11.621129989624023],[2.4465537071228027,8.334151268005371,14.(...TRUNCATED)
| -212.608534
| [[-0.005729460157454014,-0.8854975700378418,0.09512709826231003],[0.05369574949145317,0.001823210041(...TRUNCATED)
| [[9.786214828491211,0.0,0.0],[2.4465537071228027,13.107154846191406,-2.4465537071228027],[0.0,0.0,34(...TRUNCATED)
| [true,true,true,true,true,true,true,true,true,false,false,true,false,false,true,false,true,true,true(...TRUNCATED)
| [0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,1,0,1,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,0,2,2(...TRUNCATED)
| [[-5.402457190939458e-6,0.00092866993509233,-8.007296855794266e-6,-0.00013101175136398524,6.92178673(...TRUNCATED)
| [[-0.6174623370170593,-1.141306757926941,0.036022186279296875,0.5097358226776123,0.25580894947052,-0(...TRUNCATED)
|
random1811937
|
frame37
| -244.610124
| 50
| [40,40,40,40,40,40,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,13,(...TRUNCATED)
| [[1.9463690519332886,4.366801738739014,12.651398658752441],[1.9001901149749756,4.381836891174316,16.(...TRUNCATED)
| -245.922686
| [[0.01915867067873478,-0.01955885998904705,-0.6057327389717102],[-0.04006056860089302,-0.00366303999(...TRUNCATED)
|
[
[
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0
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[
0,
8.733603477478027,
0
],
[
0,
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31.141904830932617
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]
| [true,false,true,false,true,false,true,true,true,true,true,true,false,false,false,false,false,false,(...TRUNCATED)
| [0,1,0,1,0,1,0,0,0,0,0,0,1,1,1,1,1,1,0,0,0,0,0,0,1,1,1,1,1,1,0,0,0,0,0,0,1,1,1,1,1,1,0,1,0,1,0,1,2,2(...TRUNCATED)
| [[2.2674853425996844e-6,-0.0033998191356658936,8.073523531493265e-6,-0.0000358769393642433,-0.000030(...TRUNCATED)
| [[-0.9448900818824768,-1.3528213500976562,0.4440730810165405,-0.04295947030186653,-0.583065509796142(...TRUNCATED)
|
random1550360
|
frame72
| -318.684808
| 103
| [20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,20,31,(...TRUNCATED)
| [[0.0,0.0,16.18999671936035],[0.0,17.847095489501953,11.896516799926758],[0.0,8.923547744750977,11.8(...TRUNCATED)
| -321.309303
| [[-0.026933589950203896,0.04359712079167366,-0.026361659169197083],[0.42833244800567627,0.0085864597(...TRUNCATED)
| [[7.436524868011475,0.0,-4.2934794425964355],[-0.0,35.694190979003906,-4.2934794425964355],[0.0,0.0,(...TRUNCATED)
| [true,true,true,true,true,true,true,true,false,false,false,false,false,false,true,false,true,true,tr(...TRUNCATED)
| [0,0,0,0,0,0,0,0,1,1,1,1,1,1,0,1,0,0,0,0,0,0,0,0,1,1,1,1,1,1,0,1,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1,0,0(...TRUNCATED)
| [[4.775221214003977e-7,-0.013836727477610111,0.000015280025763786398,-0.0001252586516784504,0.000056(...TRUNCATED)
| [[-0.4713919460773468,1.8972210884094238,-0.03873792290687561,-0.3072974681854248,0.3781954944133758(...TRUNCATED)
|
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