Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials
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资源简介：
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.
创建时间：
2022-12-23
