Name: OMol25 train
License: CC-BY-4.0

Dataset

OMol25_train

Download Original Data Files 488.8 GB

Download Dataset Parquet Files 305.6 GB

Download Dataset XYZ Files 175.7 GB

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Species content of dataset

Name :

OMol25_train

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 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.

DOI :

https://doi.org/10.60732/41666b82 https://commons.datacite.org/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.

ColabFit ID :

DS_bzcf331ql8ji_0

Extended ID :

OMol25_train__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_bzcf331ql8ji_0

Date Added :

2025-07-01

License :

CC-BY-4.0

Downloads :

1,568

Num. Configurations :

101,666,280

Num. Atoms :

5,237,539,207

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

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 :

Configuration Sets by ID :

Name: OMol25_train Extended ID: OMol25_train__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_bzcf331ql8ji_0 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 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 Number of Configurations: 101,666,280 Number of Atoms: 5,237,539,207 Publication Link: https://doi.org/10.48550/arXiv.2505.08762 Data Source Link: https://huggingface.co/facebook/OMol25

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