Author

Takuya Shibayama

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Efﬁcient crystal structure prediction using universal neural network potential with diversity preservation in genetic algorithms

This study integrates a universal NNP with a GA-based CSP method, which integrates a universal NNP designed to expand convex hull volumes while preserving the diversity of crystal structures, and demonstrates the validity of PFP across a wide range of crystal structures and element combinations.

Takuya Shibayama, H. Imamura, Katsuhiko Nishimra et al. · 0 citations