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Performance of universal machine learning potentials in global optimization of inorganic crystal structures

Marcial, Edan T. et al.
arXiv (All) · Papers
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materials-science
Rapid development of universal machine learning potentials (uMLPs) and expansion of training data sets are reshaping the state of the art in atomistic simulation, highlighting the need for concurrent systematic benchmarking of their capabilities. Global optimization is among the most demanding uMLP
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