The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysis. (arXiv:2206.08917v1 [cond-mat.mtrl-sci])

Computational catalysis and machine learning communities have made
considerable progress in developing machine learning models for catalyst
discovery and design. Yet, a general machine learning potential that spans the
chemical space of catalysis is still out of reach. A significant hurdle is
obtaining access to training data across a wide range of materials. One
important class of materials where data is lacking are oxides, which inhibits
models from studying the Oxygen Evolution Reaction and oxide electrocatalysis
more generally. To address …

arxiv challenges dataset open catalyst