Origins of Universal Machine Learning Force-Field Errors in Multicomponent Materials
Universal machine learning force-field generalization to multicomponent environments generated by compositional design remains insufficiently assessed. We construct a benchmark of 7,599 multicomponent configurations inspired by high-entropy design, elemental substitution and anion mixing. Eleven pretrained models are e...
Hong-Wei Du, Ding-Yang Lv, Bao-Le Wei et al.
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