OMC25 -- Open Molecular Crystals -- ColabFit
Collection
Datasets from Meta's OMC25 in ColabFit format
•
2 items
•
Updated
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | 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 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_5804237233135098021525670
|
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| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.506645
|
[
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[
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]
] | false
| null | null | null | null | null | 1.455529
| 0.289734
| null |
CO_5996414139826883317447924
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|
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[
true,
true,
true
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C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
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| 5
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[
"Open_Molecular_Crystals_2025_OMC25_validation_index_0"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
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{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_1187442041647840785033131
|
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| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.331116
|
[
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| null | null | null | null | null | 4.814372
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CO_1056726974616847600193217
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[
true,
true,
true
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C19H13NOS
|
C19H13NOS
|
A19B13CDE
|
[
"C",
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"O",
"S"
] |
[
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[
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[
"Open_Molecular_Crystals_2025_OMC25_validation_index_1"
] | null |
data/MD/0713/MD_3403239592335295516460713.json
| null |
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| null |
{"input": {"EDIFF": "1e-06", "EDIFFG": "-0.001", "ENAUG": "1360", "ENCUT": "520", "KPOINTS": "gamma-centered, pymatgen default"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481183705364941922248811264908983255278534687172181680030658476950329", "id": "MD_3403239592335295516460713"}
|
PO_4613807739548362526096149
|
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| 2025-08-06T15:21:19
|
DS_beoiy4mqhhex_0
| 1
|
VASP 6.3
|
DFT-PBE
| -238.551549
|
[
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End of preview. Expand
in Data Studio
Cite this dataset
Gharakhanyan, V., Barroso-Luque, L., Yang, Y., Shuaibi, M., Michel, K., Levine, D. S., Dzamba, M., Fu, X., Gao, M., Liu, X., Ni, H., Noori, K., Wood, B. M., Uyttendaele, M., Boromand, A., Zitnick, C. L., Marom, N., Ulissi, Z. W., and Sriram, A. Open Molecular Crystals 2025 OMC25 validation. ColabFit, 2025. https://doi.org/None
Cite this dataset
Gharakhanyan, V., Barroso-Luque, L., Yang, Y., Shuaibi, M., Michel, K., Levine, D. S., Dzamba, M., Fu, X., Gao, M., Liu, X., Ni, H., Noori, K., Wood, B. M., Uyttendaele, M., Boromand, A., Zitnick, C. L., Marom, N., Ulissi, Z. W., and Sriram, A. Open Molecular Crystals 2025 OMC25 validation. ColabFit, 2025. https://doi.org/NoneThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_beoiy4mqhhex_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
Open Molecular Crystals 2025 OMC25 validation
Description
The validation split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The OE62 dataset was used as a source for sampling molecules; crystals were generated with Genarris 3.0; from these, relaxation trajectories were generated and sampled to create the final dataset. See the publication for details.
Dataset authors
Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Muhammed Shuaibi, Kyle Michel, Daniel S. Levine, Misko Dzamba, Xiang Fu, Meng Gao, Xingyu Liu, Haoran Ni, Keian Noori, Brandon M. Wood, Matt Uyttendaele, Arman Boromand, C. Lawrence Zitnick, Noa Marom, Zachary W. Ulissi, Anuroop Sriram
Publication
https://doi.org/10.48550/arXiv.2508.02651
Original data link
https://huggingface.co/facebook/OMC25
License
CC-BY-4.0
Number of unique molecular configurations
1386816
Number of atoms
178106924
Elements included
B, Br, C, Cl, F, H, I, N, O, P, S, Si
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 15
Size of the auto-converted Parquet files (First 5GB per split):
5.49 GB
Number of rows (First 5GB per split):
1,000,001
Estimated number of rows:
999,974