Open-source materials informatics Python library for crystal structures, band structures and materials data processing.
pymatgen is a core Python library in the Materials Genome Initiative ecosystem, supporting crystal structure I/O, symmetry analysis, phase diagrams, band structures, density of states and materials data processing. It suits semiconductor materials screening, organising calculation results, accessing Materials Project data and batch post-processing.
Use cases: materials informatics, crystal structure analysis, band structure post-processing, density of states analysis, materials databases, semiconductor screening
Note: It is not a standalone DFT solver; it is better used as a materials data processing and workflow analysis tool.
