Machine Learning Force Field Aided Cluster Expansion Approach to Configurationally Disordered Materials: Critical Assessment of Training Set Selection and Size Convergence.

Xie, Jun-Zhong; Zhou, Xu-Yuan; Luan, Dong; Jiang, Hong

Xie, Jun-Zhong; Zhou, Xu-Yuan; Luan, Dong; Jiang, Hong.

Afiliación

Xie JZ; Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Zhou XY; Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Luan D; Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Jiang H; Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

J Chem Theory Comput ; 18(6): 3795-3804, 2022 Jun 14.

Article en En | MEDLINE | ID: mdl-35657167

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: J Chem Theory Comput Año: 2022 Tipo del documento: Article País de afiliación: China

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