Name: Open Molecular Crystals 2025 OMC25 train
License: CC-BY-4.0

Dataset

Open_Molecular_Crystals_2025_OMC25_train

Download Original Data Files 148.7 GB

Download Dataset Parquet Files 105.4 GB

Download Dataset XYZ Files 88.2 GB

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Species content of dataset

Name :

Open_Molecular_Crystals_2025_OMC25_train

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

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.

DOI :

https://doi.org/None https://commons.datacite.org/doi.org/None

Cite As :

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.

ColabFit ID :

DS_uv793lz7dc0h_0

Extended ID :

Open_Molecular_Crystals_2025_OMC25_train__Gharakhanyan-Barroso-Luque-Yang-Shuaibi-Michel-Levine-Dzamba-Fu-Gao-Liu-Ni-Noori-Wood-Uyttendaele-Boromand-Zitnick-Marom-Ulissi-Sriram__DS_uv793lz7dc0h_0

Date Added :

2025-10-07

License :

CC-BY-4.0

Downloads :

186

Num. Configurations :

24,870,226

Num. Atoms :

3,222,851,761

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

B (0.02%) Br (0.28%) C (42.53%) Cl (0.6%) F (0.45%) H (44.65%) I (0.05%) N (3.67%) O (6.39%) P (0.16%) S (1.06%) Si (0.13%)

Methods :

DFT-PBE

Software :

VASP 6.3

Publication Link :

https://doi.org/10.48550/arXiv.2508.02651

Data Source Link :

https://huggingface.co/facebook/OMC25

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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