This section provides documentation for all catalyst-related datasets in the Open Catalyst Project. These datasets are used to train and evaluate machine learning models for heterogeneous catalysis applications.
The foundational Open Catalyst 2020 dataset with 133M+ DFT calculations for adsorbate-surface systems.
Multi-adsorbate extension of OC20 including coverage effects on catalyst surfaces.
Dense sampling of adsorbate configurations for adsorption energy calculations.
NEB trajectories for transition state calculations including desorptions, dissociations, and transfers.
Open Catalyst 2022 dataset focusing on oxide electrocatalysts with total energy predictions.
Solid-liquid interface dataset with 8M DFT calculations for electrocatalysis applications.
Experimental validation dataset bridging computational and experimental catalysis research.