Name: OMol25 neutral validation
License: CC-BY-4.0

Dataset

OMol25_neutral_validation

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Species content of dataset

Name :

OMol25_neutral_validation

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

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.

DOI :

https://doi.org/10.60732/0d5818c5 https://commons.datacite.org/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.

ColabFit ID :

DS_51sddg3b1bp1_0

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

Date Added :

2025-06-30

License :

CC-BY-4.0

Downloads :

148

Num. Configurations :

27,697

Num. Atoms :

1,238,644

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

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