Dataset
OMol25_train_4M
Species content of dataset
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| Name | OMol25_train_4M |
|---|---|
| Extended ID | OMol25_train_4M__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_k8m3sm6ves4u_0 |
| Description | The Train 4M set from OMol25 (~4 million structure training subset). 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 |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None 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 4M." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
Ag (0.01%)
Al (0.01%) Ar (0.0%) As (0.04%) Au (0.01%) B (0.1%) Ba (0.01%) Be (0.01%) Bi (0.01%) Br (0.29%) C (31.54%) Ca (0.01%) Cd (0.01%) Ce (0.0%) Cl (0.66%) Co (0.01%) Cr (0.01%) Cs (0.01%) Cu (0.01%) Dy (0.0%) Er (0.0%) Eu (0.0%) F (1.09%) Fe (0.01%) Ga (0.01%) Gd (0.0%) Ge (0.02%) H (49.54%) He (0.0%) Hf (0.01%) Hg (0.01%) Ho (0.0%) I (0.11%) In (0.01%) Ir (0.02%) K (0.01%) Kr (0.0%) La (0.0%) Li (0.02%) Lu (0.0%) Mg (0.01%) Mn (0.01%) Mo (0.01%) N (5.81%) Na (0.01%) Nb (0.0%) Nd (0.0%) Ne (0.0%) Ni (0.01%) O (8.53%) Os (0.01%) P (0.5%) Pb (0.01%) Pd (0.02%) Pm (0.0%) Pr (0.0%) Pt (0.02%) Rb (0.01%) Re (0.01%) Rh (0.01%) Ru (0.02%) S (0.98%) Sb (0.03%) Sc (0.01%) Se (0.07%) Si (0.13%) Sm (0.0%) Sn (0.01%) Sr (0.01%) Ta (0.01%) Tb (0.0%) Tc (0.01%) Te (0.03%) Ti (0.02%) Tl (0.01%) Tm (0.0%) V (0.02%) W (0.01%) Xe (0.0%) Y (0.01%) Yb (0.0%) Zn (0.01%) Zr (0.01%) |
| Number of Configurations | 3,986,754 |
| Number of Atoms | 218,680,957 |
| 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_k8m3sm6ves4u_0 |
| Downloads | 78 |
| Files | colabfitspec.json |
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