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Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials

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posted on 2022-12-23, 12:33 authored by Xiaoze YuanXiaoze Yuan, Yuwei Zhou, Qing Peng, Yong Yang, Yongwang Li, Xiaodong Wen

 The datasets include trajectory optimized by VASP for BaSc(OxF1−x)3 (x=0.667) and Ca1−xMnxCO3 (x=0.25) systems and test result files for different factors and several combinations of the adjustable parameters  in the results and discussion section. 


National Natural Science Foundation of China 21972157, 21972160 and 21703272