Dataset

OMol25_train_neutral


Download Original Data Files 107.7 GB
Download Dataset Parquet Files 55.2 GB

Species content of dataset



Name :
OMol25_train_neutral
Extended ID :
OMol25_train_neutral__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_izdsom1hklzv_0
ColabFit ID :
DS_izdsom1hklzv_0
Files :
colabfitspec.json
Description :
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 :
0
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
Configuration Sets by Name :
Configuration Sets by ID :
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