Dataset

OMol25_train




Species content of dataset



Name :
OMol25_train
ColabFit ID :
Description :
The full-size training 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 :
10.60732/41666b82 https://commons.datacite.org/doi.org/10.60732/41666b82 https://doi.datacite.org/dois/10.60732%2F41666b82 https://doi.org/10.60732/41666b82 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." ColabFit, 2025. https://doi.org/10.60732/41666b82.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
101,666,280
Num. Atoms :
5,237,539,207
Downloads :
6
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 (0.0%) Br (0.29%) C (31.59%) Ca (0.01%) Cd (0.01%) Ce (0.0%) Cl (0.67%) Co (0.01%) Cr (0.01%) Cs (0.01%) Cu (0.01%) Dy (0.0%) Er (0.0%) Eu (0.0%) F (1.1%) Fe (0.01%) Ga (0.01%) Gd (0.0%) Ge (0.02%) H (49.76%) He (0.0%) Hf (0.01%) Hg (0.01%) Ho (0.0%) I (0.09%) 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 (5.68%) Na (0.01%) Nb (0.0%) Nd (0.0%) Ne (0.0%) Ni (0.01%) O (8.55%) Os (0.01%) P (0.44%) 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 (0.01%) S (0.96%) Sb (0.02%) Sc (0.01%) Se (0.06%) Si (0.11%) Sm (0.0%) Sn (0.01%) Sr (0.01%) Ta (0.0%) Tb (0.0%) Tc (0.01%) Te (0.02%) 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%)
Methods :
DFT-ωB97M-V
Software :
ORCA
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.