Carbon-24 -- Martirossyan et al.
Collection
New selections and splits from the Carbon-24 dataset as described in Martirossyan et al. (https://arxiv.org/abs/2509.12178)
•
5 items
•
Updated
id
string | hash
string | last_modified
timestamp[us] | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | cell
list | dimension_types
list | pbc
list | names
list | labels
list | positions
list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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| 2025-10-24T00:45:49
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[
0.28037855,
0.53031312,
6.24118251
],
[
2.10462205,
2.20214697,
2.28011316
],
[
2.74616413,
0.68045156,
2.37791532
]
] |
Dataset Name
carbon-enantiomorphs
Citation
Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
Description
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
License
CC-BY-4.0
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Number of rows:
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