spglib/moyo — 76 Stars

Topics

#clanguage #crystallography #fortran #materials-science #python #rust #symmetry #wasm

Language breakdown

Rust 82.7%

Python 7.5%

Svelte 2.4%

Fortran 2.2%

TypeScript 2.0%

C 1.7%

▸ Files click to expand

README

A fast and robust crystal symmetry finder, written in Rust.

Several times faster symmetry detection than Spglib for Materials Project dataset

Interfaces

Each interface has its own README with installation, usage, and development instructions:

Rust (moyo): core implementation

(crates.io, docs)

Python (moyopy): Python binding

(PyPI, docs)

C (moyoc): C binding, built and consumed with CMake

(docs)

Fortran: Fortran interface on top of

the C binding (optional moyo::moyof CMake target)

JavaScript (moyo-wasm): JavaScript and WebAssembly

binding (npm)

Web viewer: browse the 230 space groups, 80 layer

groups, and 1651 magnetic space groups at (static SPA powered by moyo-wasm)

A landing hub linking all interfaces is served at the site root, (source in apps/landing).

The functionality categories below mirror the sections of the moyopy API reference.

Legend: ✅ supported · 🟡 partial · ❌ not exposed · ➖ not applicable.

| Category | Functionality | Rust (moyo) | Python (moyopy) | C (moyoc) | Fortran | JS/WASM (moyo-wasm) | | -------------------- | -------------------- | ------------- | ----------------- | ----------- | ------- | --------------------- | | Shared | Core types | ✅ | ✅ | 🟡 | 🟡 | 🟡 | | Space group | Dataset from cell | ✅ | ✅ | ✅ | ✅ | ✅ | | Space group | Data access | ✅ | ✅ | 🟡 | 🟡 | 🟡 | | Space group | Group identification | ✅ | ✅ | 🟡 | 🟡 | ❌ | | Layer group | Dataset from cell | ✅ | ✅ | ✅ | ✅ | ❌ | | Layer group | Data access | ✅ | ✅ | 🟡 | 🟡 | 🟡 | | Layer group | Group identification | ✅ | ✅ | ✅ | ✅ | ❌ | | Magnetic space group | Dataset from cell | ✅ | ✅ | ✅ | ✅ | ❌ | | Magnetic space group | Data access | ✅ | ✅ | ✅ | ✅ | 🟡 | | Magnetic space group | Group identification | ✅ | ✅ | ✅ | ✅ | ❌ |

Notes:

Core types are Cell, Operations, and UnimodularTransformation. C

exposes Cell, magnetic cells, Operations, and MagneticOperations; WASM exposes only Cell and (implicitly) Operations via the dataset output. UnimodularTransformation is not bound in either.

"Dataset from cell" is the main symmetry-analysis entry point

(MoyoDataset, MoyoLayerDataset, MoyoCollinearMagneticDataset, MoyoNonCollinearMagneticDataset).

"Data access" covers classification tables and lookup helpers (e.g.

Setting, Centering, HallSymbolEntry, SpaceGroupType, ArithmeticCrystalClass, operationsfromnumber, LayerSetting, LayerCentering, LayerHallSymbolEntry, LayerGroupType, LayerArithmeticCrystalClass, operationsfromlayer_number, MagneticSpaceGroupType, magneticoperationsfromuninumber).

C's "Data access" is 🟡 because the standalone Centering,

ArithmeticCrystalClass, and WyckoffPosition classes are not bound (their content is reachable as strings through the entry and group-type lookups); the settings, Hall symbol entries, group types, and operationsfrom* generators are all exposed.

"Group identification" recovers a group label from a primitive list of

symmetry operations (PointGroup + SpaceGroup + integral_normalizer, LayerGroup, MagneticSpaceGroup). C's space-group row is 🟡 because integral_normalizer is not bound; PointGroup, SpaceGroup, LayerGroup, and MagneticSpaceGroup are all exposed.

The Fortran interface wraps the complete moyoc API, so its column matches

the C column one-to-one.

How to cite moyo and its interfaces

If you use moyo or its interfaces in your work, please cite the following figshare entry.

@misc{moyo,
  author = {Kohei Shinohara},
  title  = {{moyo: A fast and robust crystal symmetry finder, written in Rust}},
  year   = {2026},
  month  = {1},
  doi    = {10.6084/m9.figshare.31081162.v1},
  url    = {https://figshare.com/articles/software/moyoAfastandrobustcrystalsymmetryfinderwritteninRust_/31081162},
  note   = {Source code available at \url{https://github.com/spglib/moyo}}
}

This citation may be superseded by a peer-reviewed publication in the future.

Dev

cargo install cargo-release cargo-edit cargo-deny cargo-semver-checks

How to release

Prerequisites: cargo install cargo-release cargo-edit cargo-deny cargo-semver-checks

cargo semver-checks to lint a new release
cargo set-version --bump patch for patch version increment
Write change log and create a pull request
After merging the pull request, run cargo release --execute (If you already release the package in crates.io, run cargo release --execute --no-publish)

- This automatically creates a git tag and pushes it to Remote, and triggers GitHub Actions to publish the packages.

Debugging

RUST_LOG=debug cargo test -- --nocapture

Acknowledgments

We thank Dr. Yusuke Seto for providing the crystallographic database. We thank Dr. Juan Rodríguez-Carvajal for providing the magnetic space-group database.

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