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Crystal Structure Prediction of Materials with High Symmetry Using Differential Evolution by Yang, Wenhui; Siriwardane, Edirisuriya M. Dilanga; Dong, Rongzhi; Li, Yuxin; Hu, Jianjun is a scholarly article available to read on EtoBox.

What is Crystal Structure Prediction of Materials with High Symmetry Using Differential Evolution about?

Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is relatively easy to generate a hypothetical chemically valid formula, crystal structure prediction becomes an important method for discovering new materials. In our previous work, we proposed a contact map-based crystal structure prediction method, which uses global optimization algorithms such as genetic algorithms to maximize the match between the contact map of the predicted structure and the contact map of the real crystal structure to search for the coordinates at the Wyckoff Positions(WP). However, when predicting the crystal structure with high symmetry, we found that the global optimization algorithm has difficulty to find an effective combination of WPs that satisfies the chemical formula, which is mainly caused by the inconsistency between the dimensionality of the contact map of the predicted crystal structure and the dimensionality of the contact map of the target crystal structure. This makes it challenging to predict the crystal structures

Author

Yang, Wenhui; Siriwardane, Edirisuriya M. Dilanga; Dong, Rongzhi; Li, Yuxin; Hu, Jianjun

Published

2021

Language

EN