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

Dataset

Open_Catalyst_2025_OC25_Val

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Species content of dataset

Name :

Open_Catalyst_2025_OC25_Val

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 validation 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 validation split contains 203,630 structures representing out-of-distribution (OOD) bulk-solvent combinations (approximately 2.5% of ~260,000 unique pairings held out). Validation calculations used tighter DFT convergence (EDIFF=1e-6 eV) compared to the training set to provide higher-quality force labels. 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, 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 Val." ColabFit, 2025. https://doi.org/None.

ColabFit ID :

DS_lob79won5rp2_0

Extended ID :

Open_Catalyst_2025_OC25_Val__Sahoo-Maroschin-Levine-Ulissi-Zitnick-Varley-Gauthier-Govindarajan-Shuaibi__DS_lob79won5rp2_0

Date Added :

2026-05-19

License :

CC-BY-4.0

Downloads :

Num. Configurations :

203,630

Num. Atoms :

29,341,418

Calculated Property Types :

atomic_forces energy

Elements :

Ag (1.13%) Al (1.08%) Ar (0.02%) As (0.81%) Au (0.82%) B (0.71%) Ba (0.52%) Be (0.37%) Bi (0.53%) Br (0.68%) C (10.17%) Ca (0.86%) Cd (0.67%) Ce (0.01%) Cl (2.11%) Co (0.2%) Cr (0.19%) Cs (0.33%) Cu (0.87%) F (0.61%) Fe (0.1%) Ga (0.96%) Ge (0.7%) H (32.23%) Hf (0.41%) Hg (0.58%) I (0.57%) In (0.71%) Ir (0.5%) K (0.57%) La (0.24%) Li (1.76%) Mg (3.48%) Mn (0.07%) Mo (0.32%) N (1.07%) Na (0.68%) Nb (0.28%) Nd (0.64%) Ni (0.63%) O (13.12%) Os (0.17%) P (0.91%) Pb (0.48%) Pd (1.17%) Pm (0.29%) Pr (0.58%) Pt (0.81%) Rb (0.32%) Re (0.01%) Rh (0.57%) Ru (0.32%) S (2.07%) Sb (0.72%) Sc (0.6%) Se (1.2%) Si (1.01%) Sn (1.03%) Sr (0.58%) Ta (0.35%) Tc (0.11%) Te (0.78%) Ti (0.45%) Tl (0.61%) V (0.32%) W (0.17%) Xe (0.0%) Y (0.64%) Zn (0.86%) Zr (0.57%)

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_Val Extended ID: Open_Catalyst_2025_OC25_Val__Sahoo-Maroschin-Levine-Ulissi-Zitnick-Varley-Gauthier-Govindarajan-Shuaibi__DS_lob79won5rp2_0 Description: The validation 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 validation split contains 203,630 structures representing out-of-distribution (OOD) bulk-solvent combinations (approximately 2.5% of ~260,000 unique pairings held out). Validation calculations used tighter DFT convergence (EDIFF=1e-6 eV) compared to the training set to provide higher-quality force labels. 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, 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 (1.13%) Al (1.08%) Ar (0.02%) As (0.81%) Au (0.82%) B (0.71%) Ba (0.52%) Be (0.37%) Bi (0.53%) Br (0.68%) C (10.17%) Ca (0.86%) Cd (0.67%) Ce (0.01%) Cl (2.11%) Co (0.2%) Cr (0.19%) Cs (0.33%) Cu (0.87%) F (0.61%) Fe (0.1%) Ga (0.96%) Ge (0.7%) H (32.23%) Hf (0.41%) Hg (0.58%) I (0.57%) In (0.71%) Ir (0.5%) K (0.57%) La (0.24%) Li (1.76%) Mg (3.48%) Mn (0.07%) Mo (0.32%) N (1.07%) Na (0.68%) Nb (0.28%) Nd (0.64%) Ni (0.63%) O (13.12%) Os (0.17%) P (0.91%) Pb (0.48%) Pd (1.17%) Pm (0.29%) Pr (0.58%) Pt (0.81%) Rb (0.32%) Re (0.01%) Rh (0.57%) Ru (0.32%) S (2.07%) Sb (0.72%) Sc (0.6%) Se (1.2%) Si (1.01%) Sn (1.03%) Sr (0.58%) Ta (0.35%) Tc (0.11%) Te (0.78%) Ti (0.45%) Tl (0.61%) V (0.32%) W (0.17%) Xe (0.0%) Y (0.64%) Zn (0.86%) Zr (0.57%) Methods: DFT-RPBE+D3 Software: VASP 6.3.2 Number of Configurations: 203,630 Number of Atoms: 29,341,418 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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