Abstract
The microstructure of a material considerably influences its physical and chemical properties; this observation forms the basis of subsequent material design. Recently, the study of crystal structure prediction beginning from the chemical composition has progressed considerably with the development and improvement of many crystal structure prediction methods. Here, we present an overview of the currently used theoretical crystal structure prediction methods and new crystal structure prediction methods based on adaptive genetic algorithm (AGA) and motifs (XMsearch). Further, we introduce AGA and XMsearch along with their applications. These new tools have been widely used in the structural studies of condensed matter such as high-pressure materials, battery materials, magnetic materials, and interfacial systems.
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