Name: OMol25 train 4M
License: CC-BY-4.0

Dataset

OMol25_train_4M

Download Original Data Files 20.0 GB

Download Dataset Parquet Files 12.3 GB

Download Dataset XYZ Files 7.4 GB

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Species content of dataset

Name :

OMol25_train_4M

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 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.

DOI :

https://doi.org/10.60732/b6f9382a https://commons.datacite.org/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.

ColabFit ID :

DS_k8m3sm6ves4u_0

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

Date Added :

2025-06-28

License :

CC-BY-4.0

Downloads :

630

Num. Configurations :

3,986,754

Num. Atoms :

218,680,957

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

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_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: 10.60732/b6f9382a 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 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

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