PyXtal

Python library for symmetry-based crystal structure generation and analysis. It generates atomic and molecular crystals using space, layer, rod, and point-group symmetry, supports Wyckoff positions, structure modulation, geometry optimization, and powder XRD simulation.

Citation: PyXtal. Materials science software/tool. https://pyxtal.readthedocs.io/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.