Name: Open Catalyst 2025 OC25 Train
License: CC-BY-4.0

Dataset

Open_Catalyst_2025_OC25_Train

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Download Dataset Parquet Files 39.8 GB

Download Dataset XYZ Files 21.7 GB

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Species content of dataset

Name :

Open_Catalyst_2025_OC25_Train

Authors :

Sushree Jagriti Sahoo, Mikael Maroschin, Daniel S. Levine, Zachary Ulissi, C. Lawrence Zitnick, Joel B Varley, Joseph A. Gauthier, Nitish Govindarajan, Muhammed Shuaibi

Description :

The training split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point DFT calculations of catalyst/solvent/ion/adsorbate structures, covering 88 elements, 8 solvents (water, methanol, CCl4, DMSO, benzene, hexane, THF, diethyl ether), 9 ionic species (Cs+, OH-, Li+, SO4^2-, Ca^2+, [Me4N]+, HCO3-, H+, F-), and adsorbates from the OC20 set plus reactive intermediates. Surfaces are derived from 39,821 Materials Project bulk structures with miller indices <= 3. Structures are highly off-equilibrium, sampled from short ab initio molecular dynamics simulations (10-50 steps, 1000K, NVT) or short DFT relaxations (5 ionic steps). The training split contains ~7.4 million structures filtered to total force drift < 1 eV/Å. All DFT calculations used VASP 6.3.2 with the non-spin-polarized RPBE functional supplemented with D3 dispersion correction (zero damping), plane wave cutoff 400 eV, EDIFF=1e-4 eV, k-point reciprocal density of 40, and a dipole correction in the z-direction.

DOI :

https://doi.org/None https://commons.datacite.org/doi.org/None

Cite As :

Sahoo, S. J., Maroschin, M., Levine, D. S., Ulissi, Z., Zitnick, C. L., Varley, J. B., Gauthier, J. A., Govindarajan, N., and Shuaibi, M. "Open Catalyst 2025 OC25 Train." ColabFit, 2025. https://doi.org/None.

ColabFit ID :

DS_fanupene3rn7_0

Extended ID :

Open_Catalyst_2025_OC25_Train__Sahoo-Maroschin-Levine-Ulissi-Zitnick-Varley-Gauthier-Govindarajan-Shuaibi__DS_fanupene3rn7_0

Date Added :

2026-05-19

License :

CC-BY-4.0

Downloads :

Num. Configurations :

7,395,509

Num. Atoms :

1,068,208,517

Calculated Property Types :

atomic_forces energy

Elements :

Ag (0.86%) Al (1.42%) Ar (0.0%) As (0.71%) Au (0.77%) B (0.68%) Ba (0.56%) Be (0.35%) Bi (0.55%) Br (0.63%) C (9.84%) Ca (0.95%) Cd (0.68%) Ce (0.03%) Cl (2.1%) Co (0.29%) Cr (0.17%) Cs (0.36%) Cu (0.92%) F (0.63%) Fe (0.18%) Ga (0.84%) Ge (0.66%) H (32.55%) He (0.02%) Hf (0.38%) Hg (0.52%) I (0.67%) In (0.82%) Ir (0.41%) K (0.49%) Kr (0.01%) La (0.27%) Li (1.73%) Mg (3.48%) Mn (0.12%) Mo (0.28%) N (1.04%) Na (0.7%) Nb (0.28%) Nd (0.58%) Ne (0.0%) Ni (0.67%) O (13.61%) Os (0.17%) P (0.82%) Pb (0.42%) Pd (1.0%) Pm (0.23%) Pr (0.59%) Pt (0.71%) Rb (0.35%) Re (0.03%) Rh (0.51%) Ru (0.29%) S (1.92%) Sb (0.83%) Sc (0.53%) Se (1.11%) Si (1.08%) Sn (0.86%) Sr (0.7%) Ta (0.31%) Tc (0.09%) Te (0.93%) Ti (0.49%) Tl (0.47%) V (0.4%) W (0.18%) Xe (0.01%) Y (0.74%) Zn (0.8%) Zr (0.63%)

Methods :

DFT-rPBE+D3

Software :

VASP 6.3.2

Publication Link :

https://doi.org/10.48550/arXiv.2509.17862

Data Source Link :

https://huggingface.co/facebook/OC25

Other Links :

https://github.com/facebookresearch/fairchem

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: Open_Catalyst_2025_OC25_Train Extended ID: Open_Catalyst_2025_OC25_Train__Sahoo-Maroschin-Levine-Ulissi-Zitnick-Varley-Gauthier-Govindarajan-Shuaibi__DS_fanupene3rn7_0 Description: The training split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point DFT calculations of catalyst/solvent/ion/adsorbate structures, covering 88 elements, 8 solvents (water, methanol, CCl4, DMSO, benzene, hexane, THF, diethyl ether), 9 ionic species (Cs+, OH-, Li+, SO4^2-, Ca^2+, [Me4N]+, HCO3-, H+, F-), and adsorbates from the OC20 set plus reactive intermediates. Surfaces are derived from 39,821 Materials Project bulk structures with miller indices <= 3. Structures are highly off-equilibrium, sampled from short ab initio molecular dynamics simulations (10-50 steps, 1000K, NVT) or short DFT relaxations (5 ionic steps). The training split contains ~7.4 million structures filtered to total force drift < 1 eV/Å. All DFT calculations used VASP 6.3.2 with the non-spin-polarized RPBE functional supplemented with D3 dispersion correction (zero damping), plane wave cutoff 400 eV, EDIFF=1e-4 eV, k-point reciprocal density of 40, and a dipole correction in the z-direction. Authors: Sushree Jagriti Sahoo Mikael Maroschin Daniel S. Levine Zachary Ulissi C. Lawrence Zitnick Joel B Varley Joseph A. Gauthier Nitish Govindarajan Muhammed Shuaibi DOI: None Calculated Property Types: atomic_forces energy Elements: Ag (0.86%) Al (1.42%) Ar (0.0%) As (0.71%) Au (0.77%) B (0.68%) Ba (0.56%) Be (0.35%) Bi (0.55%) Br (0.63%) C (9.84%) Ca (0.95%) Cd (0.68%) Ce (0.03%) Cl (2.1%) Co (0.29%) Cr (0.17%) Cs (0.36%) Cu (0.92%) F (0.63%) Fe (0.18%) Ga (0.84%) Ge (0.66%) H (32.55%) He (0.02%) Hf (0.38%) Hg (0.52%) I (0.67%) In (0.82%) Ir (0.41%) K (0.49%) Kr (0.01%) La (0.27%) Li (1.73%) Mg (3.48%) Mn (0.12%) Mo (0.28%) N (1.04%) Na (0.7%) Nb (0.28%) Nd (0.58%) Ne (0.0%) Ni (0.67%) O (13.61%) Os (0.17%) P (0.82%) Pb (0.42%) Pd (1.0%) Pm (0.23%) Pr (0.59%) Pt (0.71%) Rb (0.35%) Re (0.03%) Rh (0.51%) Ru (0.29%) S (1.92%) Sb (0.83%) Sc (0.53%) Se (1.11%) Si (1.08%) Sn (0.86%) Sr (0.7%) Ta (0.31%) Tc (0.09%) Te (0.93%) Ti (0.49%) Tl (0.47%) V (0.4%) W (0.18%) Xe (0.01%) Y (0.74%) Zn (0.8%) Zr (0.63%) Methods: DFT-rPBE+D3 Software: VASP 6.3.2 Number of Configurations: 7,395,509 Number of Atoms: 1,068,208,517 Publication Link: https://doi.org/10.48550/arXiv.2509.17862 Data Source Link: https://huggingface.co/facebook/OC25 Other Links: https://github.com/facebookresearch/fairchem

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