Dataset

Open_Molecular_Crystals_2025_OMC25_train


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Species content of dataset



Name :
Open_Molecular_Crystals_2025_OMC25_train
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
ColabFit ID :
DS_uv793lz7dc0h_0
Files :
colabfitspec.json
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.
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
DOI :
None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
24,870,226
Num. Atoms :
3,222,851,761
Downloads :
0
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
Configuration Sets by Name :
Configuration Sets by ID :
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