Dataset
OMol25_train_4M
Species content of dataset
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Name :
OMol25_train_4M
ColabFit ID :
Files :
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.
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
Publication Link :
Data Source Link :
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
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.