The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith, Michael G. Taylor, Muhammad R. Hasyim, Kyle Michel, Ilyes Batatia, Gábor Csányi, Misko Dzamba, Peter Eastman, Nathan C. Frey, Xiang Fu, Vahe Gharakhanyan, Aditi S. Krishnapriyan, Joshua A. Rackers, Sanjeev Raja, Ammar Rizvi, Andrew S. Rosen, Zachary Ulissi, Santiago Vargas, C. Lawrence Zitnick, Samuel M. Blau, Brandon M. Wood

DOI :

10.60732/3c2ddc75 https://commons.datacite.org/doi.org/10.60732/3c2ddc75 https://doi.datacite.org/dois/10.60732%2F3c2ddc75 https://doi.org/10.60732/3c2ddc75 Cite as: Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. "OMol25 train neutral." ColabFit, 2025. https://doi.org/10.60732/3c2ddc75.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

34,335,828

Num. Atoms :

929,562,799

Downloads :

148

Calculated Property Types :

atomic_forces energy

Elements :

B (0.01%) Br (0.06%) C (35.58%) Ca (0.0%) Cl (0.34%) F (0.45%) H (48.35%) I (0.01%) K (0.0%) Li (0.0%) Mg (0.0%) N (6.8%) Na (0.0%) O (7.24%) P (0.03%) S (1.11%) Si (0.02%)

Methods :

DFT-ωB97M-V

Software :

ORCA

Publication Link :

https://doi.org/10.48550/arXiv.2505.08762

Data Source Link :

https://huggingface.co/facebook/OMol25

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