Dataset
OMol25_neutral_validation
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| Name | OMol25_neutral_validation |
|---|---|
| Extended ID | OMol25_neutral_validation__Levine-Shuaibi-Spotte-Smith-Taylor-Hasyim-Michel-Batatia-Csanyi-Dzamba-Eastman-Frey-Fu-Gharakhanyan-Krishnapriyan-Rackers-Raja-Rizvi-Rosen-Ulissi-Vargas-Zitnick-Blau-Wood__DS_51sddg3b1bp1_0 |
| Description | The neutral validation 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 |
10.60732/0d5818c5
https://commons.datacite.org/doi.org/10.60732/0d5818c5 https://doi.datacite.org/dois/10.60732%2F0d5818c5 https://doi.org/10.60732/0d5818c5 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 neutral validation." ColabFit, 2025. https://doi.org/10.60732/0d5818c5. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
B (0.06%)
Br (0.39%) C (35.54%) Ca (0.02%) Cl (1.11%) F (1.91%) H (42.56%) I (0.17%) K (0.05%) Li (0.04%) Mg (0.02%) N (6.64%) Na (0.03%) O (9.31%) P (0.39%) S (1.65%) Si (0.1%) |
| Number of Configurations | 27,697 |
| Number of Atoms | 1,238,644 |
| Publication Link | https://doi.org/10.48550/arXiv.2505.08762 |
| Data Source Link | https://huggingface.co/facebook/OMol25 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_51sddg3b1bp1_0 |
| Downloads | 133 |
| Files | colabfitspec.json |
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