OMC25 -- Open Molecular Crystals -- ColabFit
Collection
Datasets from Meta's OMC25 in ColabFit format • 2 items • Updated
Datasets:
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_1096354143081479477517770 | 10963541430814794775177707611426486867503686605116779756302325783802797974944510286617368267246268798864779309551124646691776610492341352302744876158468228 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -559.883205 | [
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[
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"Open_Molecular_Crystals_2025_OMC25_train_index_10721096"
] | null | data/MD/0713/MD_3403239592335295516460713.json | null | 1662384717825340964180841630976495783366399535702331999960243676414758089512853728059453803082226128706227543872958675797097337042537041648945346831718931 | 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": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481... |
PO_1040530663928862847813703 | 1040530663928862847813703146312515877387357878602103271089311016573316460313926619316582379467421801517768928551726144992362709706336642073130912037889804 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -483.384015 | [
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PO_1079564429565226228689486 | 10795644295652262286894868956501156275360994378151557415375504359851845839823550002008204310241135092717106677314579563538624322959275998459036399138019086 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -483.4091 | [
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PO_1075309080577618252244778 | 10753090805776182522447786647062099181513913937020957908734997675721567101233295300484372657940959082436738777296053033315151237396720023056539496768059459 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -483.453212 | [
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] | null | data/MD/0713/MD_3403239592335295516460713.json | null | 256006881218817894844309600909551612886835784688714446348382665698755704498779874949821850400222165288004626811248854725108802199564461862417931977230384 | 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": "3403239592335295516460713772825512769364057851460198984732209650019148106537387534539481... |
PO_1046125467566047217171957 | 10461254675660472171719572654999385029089280131128635425854146230266234339497306693702589313678305811742541150300407576677350737064492371348178027938495637 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -483.501219 | [
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PO_1018029489951214725994896 | 10180294899512147259948962766722301149000619421025014979142686008803716042531413279058215438478646710331729166301821077322791282911332523935994562051205807 | 2025-08-14T12:36:27 | DS_uv793lz7dc0h_0 | 1 | VASP 6.3 | DFT-PBE | -483.715959 | [
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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 train. 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 train. 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_uv793lz7dc0h_0
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Dataset Name
Open Molecular Crystals 2025 OMC25 train
Description
The training 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
24870226
Number of atoms
3222851761
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:
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