pymatgen

pymatgen is a foundational open-source Python library for materials analysis. It provides a robust framework for storing, manipulating, and analyzing materials data. The library's core functionality includes representing crystal structures, calculating properties, and facilitating data exchange with various computational materials science packages. It offers classes for common materials representations such as PointGroup, SpaceGroup, and Lattice, enabling efficient handling of crystallographic information. pymatgen integrates seamlessly with a wide range of electronic structure codes, allowing users to parse output files and perform post-processing analyses. Its extensive utility functions support tasks like structure generation, symmetry analysis, and property prediction. The library is widely used in both academic research and industrial applications for accelerating materials discovery and design. Its modular design and comprehensive documentation make it accessible to researchers with varying levels of programming experience.