SGRCSP

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Space Group Restricted Crystal Structure Prediction (SGRCSP) is a specialized tool designed for predicting crystal structures based on a given chemical composition. This tool is particularly suited for structures featuring rigid bodies or molecules. One of the major differences between SGRCSP and other popular Crystal Structure Prediction (CSP) packages, such as USPEX or CALYPSO, is the ability of SGRCSP to restrict atoms (or rigid bodies) to designated Wyckoff positions. This restriction ensures that symmetry is preserved throughout the simulation.