All that structure matches does not glitter
Paper
• 2509.12178 • Published
positions listlengths 6 16 | atomic_numbers listlengths 6 16 | cell listlengths 3 3 |
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3.40297235,
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
2.429691535110829,
0,
0.347529251446238
],
[
0.8065896464808995,
4.661033034905315,
0.6536759574216966
],
[
0,
0,
7.03155
]
] |
[
[
0.68481691,
0.01011953,
4.51221325
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[
0.42714607,
1.18637711,
3.69601268
],
[
0.43832648,
1.2176597,
2.38074927
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[
1.42094546,
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2.16420416
],
[
2.71228837,
4.3004085,
5.57529181
],
[
1.41236653,
3.2854906,
3... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
2.5520080176054174,
0,
0.0031809083086552603
],
[
0.7167571799950864,
4.511524190090117,
0.15951181541569956
],
[
0,
0,
6.275979965612131
]
] |
[
[
1.99287607,
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5.64153792
],
[
0.7611466,
0.78376625,
6.48124794
],
[
2.10939912,
2.31584296,
5.01614699
],
[
3.03312831,
4.22228655,
6.07615563
],
[
3.43103548,
3.60520277,
3.23422001
],
[
0.97242181,
2.35697797,
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
2.4614999684056125,
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0.00039438454446966956
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[
1.2302957227277083,
4.2233590686576905,
1.5888821847845418
],
[
0,
0,
6.3735
]
] |
[
[
0.74098255,
3.7749442,
1.34256091
],
[
1.69776655,
0.95521366,
2.27459174
],
[
0.24269388,
2.09624067,
4.36739485
],
[
0.79276986,
3.18531755,
2.70707901
],
[
-0.58089703,
3.38640358,
0.65237856
],
[
-0.34843491,
3.41012008,
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
2.4652627408023373,
0,
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[
-0.9204793626997214,
4.377118079191153,
-1.1548614095474254
],
[
0,
0,
5.36441
]
] |
[
[
-0.0349364,
0.24775648,
0.32730664
],
[
-1.05313639,
3.07990357,
0.97824943
],
[
0.03074704,
2.9158485,
-0.15182731
],
[
2.04349903,
1.63937364,
2.48526878
],
[
-0.23672017,
3.30659278,
2.25136278
],
[
1.32560997,
3.77366946,
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
3.620274817019122,
0,
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[
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3.954607502045203,
-1.2386821009340943
],
[
0,
0,
4.87064
]
] |
[
[
1.09135885,
2.01989876,
4.63407813
],
[
3.81026533,
3.80343631,
4.13382402
],
[
1.46207658,
1.99937834,
0.88728539
],
[
1.53021574,
0.9399341,
5.42812762
],
[
3.13764991,
3.81764547,
5.28457241
],
[
1.21711663,
2.53815087,
... | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
3.339550685702315,
0,
0.6649626528799925
],
[
0.990616663705829,
3.923697364334576,
0.543649581626103
],
[
0,
0,
6.67354
]
] |
carbon-enantiomorphs
Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
This carbon-enantiomorphs dataset is cultivated from the carbon-24-unique-with-enantiomorphs dataset.
Contents:
train.xyz - 80 structures which are chiral
test.xyz - 80 of the same structures with opposite handedness
CC-BY-4.0