Dataset

OMol25_train_4M




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Name :
OMol25_train_4M
ColabFit ID :
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 :
10.60732/b6f9382a https://commons.datacite.org/doi.org/10.60732/b6f9382a https://doi.datacite.org/dois/10.60732%2Fb6f9382a https://doi.org/10.60732/b6f9382a 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/10.60732/b6f9382a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
3,986,754
Num. Atoms :
218,680,957
Downloads :
370
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%)
Methods :
DFT-ωB97M-V
Software :
ORCA
Configuration Sets by Name :
Configuration Sets by ID :

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