OC25 Family

2 datasets | 7.6M total configurations

Open Catalyst 2025 datasets from Meta/FAIR Chemistry. The largest solid-liquid interface dataset, containing single-point DFT calculations of catalyst/solvent/ion/adsorbate structures spanning 88 elements, 8 solvents, 9 ionic species, and adsorbates from OC20 plus reactive intermediates.

Overview

Datasets

2

Total Downloads

105

Total Configurations

7.6M

Unique Elements

73

Property Types

2

Methods Used

2

Elements Included

73 Elements
Ag Al Ar As Au B Ba Be Bi Br C Ca Cd Ce Cl Co Cr Cs Cu F Fe Ga Ge H He Hf Hg I In Ir K Kr La Li Mg Mn Mo N Na Nb Nd Ne Ni O Os P Pb Pd Pm Pr Pt Rb Re Rh Ru S Sb Sc Se Si Sn Sr Ta Tc Te Ti Tl V W Xe Y Zn Zr

Calculated Properties

2 Property Types
Energy (2 datasets) Atomic Forces (2 datasets)

Methods

2 Methods
DFT-RPBE+D3 DFT-rPBE+D3

Software

1 Software
VASP 6.3.2

Member Datasets

2 Datasets
Dataset Name Downloads Configurations Elements Properties Links
Open_Catalyst_2025_OC25_Train
The training split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point D...
 87 7,395,509 73 2 View DOI
Open_Catalyst_2025_OC25_Val
The validation split of the Open Catalyst 2025 (OC25) dataset for solid-liquid interfaces. OC25 consists of single-point...
 18 203,630 70 2 View DOI