Introduction
xtalforge is a pure Rust library for crystal structures, exposed through the Rust API, a command-line binary, Python bindings and WebAssembly bindings. Phases 0-8 are complete; 1.1.0 is published, with the public API frozen and the parity matrix closed. See the roadmap for the current status.
Start here:
- Quick start for Rust, the CLI, Python and WebAssembly
- Concepts: lattices, sites, fractional and Cartesian coordinates, symmetry and bonding
- File formats and the format registry
- Automation guide: MCP server, verbs and skill documents
- FAQ: scope, accuracy, limits, licensing and the questions a user asks first
- Cargo features and the WASM budget
- Data bundles and the embedded-versus-external policy
- Contributing and the local check list
- Release and deployment: tokens, tag flow, CLI packages and caches
The API reference documents each capability on all four surfaces, the algorithm pages record the formulations and validation, and the demos run the WebAssembly package in the browser.