xtalforgeCrystal structures in pure Rust

Build, manipulate, analyse and export crystal structures from Rust, the command line, Python and WebAssembly.

One engine, four surfaces

The Rust API, the CLI, the Python package and the WebAssembly package are developed together and kept at parity.

Space group detection, Wyckoff positions, standard cells and subgroups, isolated behind our own types.

Every algorithm is checked against golden data produced by the Crystal-Builder application and sci-form.