space-group

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.

SpinW Matlab library for spin wave calculation

SpinW Matlab library for spin wave calculation

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

Crystallographic space group library in Python

CSManager is a Windows application for browsing, searching, and editing crystal structure databases: AMCSD is bundled, COD is downloaded on demand, CIF/AMC files can be imported and exported, and crystals can be sent to ReciPro and PDIndexer.

Core crystallography library shared by ReciPro / IPAnalyzer / PDIndexer / CSManager / PressureCalculator: crystal and symmetry models, scattering factors, diffraction and EBSD calculations, equations of state, and CIF/AMC I/O.

Space-group symmetry screening for topological superconductivity candidates. Criterion: C3 rotation + Z2 symmetry (mirror/inversion) -> 52 candidate space groups. Validated on 94 known superconductors and 154k Materials Project materials.