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Let CSP Be Your ANCHOR: Adaptive Crystal Search over Frozen Structure Priors

Hovmand, Emma Lei et al.
arXiv (All) · Papers
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computational-physicsmaterials-science
De novo crystal generation (DNG) models decide where to search in composition space and how to generate structures with one set of weights. We argue that discovery is better served by separating the two. A crystal structure prediction (CSP) model is a physical prior that should be improved by likeli
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