catalysis
Open Catalyst 2022 (oxides)
Meta FAIR-Chem · 2022
Constitution
| Full name | Open Catalyst 2022 (oxides) |
| Curator | Meta FAIR-Chem |
| Size | ~62k relaxations on oxide surfaces; ~62M structure-energy pairs |
| DFT level | PBE+U; VASP |
| Released | 2022 |
| License | CC-BY 4.0 |
| DOI | https://doi.org/10.1021/acscatal.2c05426 |
| Primary paper | Tran et al., The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis, ACS Catal. (2023). |