Methods of crystal structure prediction and typical applications

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Abstract The microstructure of a substance is the basis for in-depth understanding of its macroscopic physical and chemical properties, and crystal structure prediction is one of the important research hot topics in the field of crystal engineering. In recent years, with the continuous improvement and progress of theoretical methods and the rapid development of computer technology, it is possible to theoretically predict the microstructure of substances only based on the chemical composition of the substances. In this review, several current mainstream crystal structure prediction theories and their basic principles were introduced in detail, the workflow and typical applications of crystal structure prediction programs based on different algorithms were emphasized.

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	WANG Na
	WANG Jingkang
	FENG Han
	ZHAO Jiawei
	SONG Wenxi
	LI Ao
	WANG Ting
	HUANG Xin
	ZHOU Lina
	HAO Hongxun

Keywords： crystal structure prediction (CSP) theoretical algorithm typical applications

Received 2022-11-18;

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WANG Na, WANG Jingkang, FENG Han, ZHAO Jiawei, SONG Wenxi, LI Ao, WANG Ting, HUANG Xin, ZHOU Lina, HAO Hongxun.Methods of crystal structure prediction and typical applications[J] Chemcial Industry and Engineering, 2023,V40(1): 2-14

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