ITMSPD (Intelligent Toolkits for Materials Structures and Properties Discovery) is an open source Python package under development whose purpose is to provide the materials research community with high-efficient search algorithms for discovery of new crystal structure in given compositions as well as preparing different representations of a material and machine learning algorithms for further investigation of structure-properties relationships in materials.

Note: Yunxing Zuo thanks Prof. Shyue Ping Ong for his idea in description of symmetry operations and space groups as publicized in the open-source Python library Pymatgen (Python Materials Genomics). All the references have respected the copyright and MIT License in the declaration of Pymatgen.