It is difficult to identify stable surface reconstructions of complex materials. Now a Monte Carlo sampling strategy is coupled with a machine learning interatomic potential that is iteratively improved via active learning during the search.
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Andersen, M. Machine learning speeds up search for surface structure. Nat Comput Sci 3, 1009–1010 (2023). https://doi.org/10.1038/s43588-023-00575-3
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DOI: https://doi.org/10.1038/s43588-023-00575-3
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