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
ColabFit ID :
DS_51sddg3b1bp1_0
Files :
colabfitspec.json
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.
Num. Configurations :
27,697
Num. Atoms :
1,238,644
Downloads :
133
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%)
Methods :
DFT-ωB97M-V
Software :
ORCA
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 :
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