Crystal Structure Prediction Tool CrySPY #
Crystal structure prediction (CSP) is a computational approach for predicting stable crystal structures from a given chemical composition. It is a key technology for the discovery and design of new materials and is expected to become increasingly important as computational resources continue to advance.
CrySPY is an open-source Python software package developed primarily by our research group for crystal structure prediction. For installation instructions and detailed usage information, please see the link below.
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