Magesty.jl
Magesty.jl (MAGnetic model ESTimator) is a Julia package for construction of Spin-Cluster Expansion (SCE) [1] model. It provides comprehensive tools for:
- Construction of symmetry-adapted SCE basis set
- Derivation of SCE coefficients
- Tools for spin configuration sampling
Documentation
| Page | Description |
|---|---|
| Installation | Package installation and how to run the CLI tools |
| Tutorials | End-to-end walkthroughs applying the SCE workflow to specific systems |
| API Examples | Short, feature-by-feature snippets of the public API |
| Input Keys | Full reference for TOML configuration keys |
| API Reference | Detailed documentation of all exported functions and types |
| Internal API | Lower-level building blocks, not covered by the stability guarantee |
| Tools | The magesty command-line interface |
| Theoretical Background | The SCE theory, end to end, linked to the implementation |
| Tips | Practical tips |
Tools
Magesty.jl provides a magesty command-line interface for converting VASP output into the formats used by the spin-cluster expansion workflow:
magesty vasp extxyz— convert a VASP run to extended XYZmagesty vasp toml— convert a VASP POSCAR to a Magesty input TOML configurationmagesty vasp embset— convert VASP OSZICAR files to the EMBSET training-data format
See the Tools page for details.
Citation
If you use Magesty.jl in your research, please cite:
Tomonori Tanaka and Yoshihiro Gohda, "General spin models from noncollinear spin density functional theory and spin-cluster expansion", Phys. Rev. Research 8, 023300 (2026). DOI: 10.1103/qqlf-d531
References
- R. Drautz and M. Fähnle, "Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy", Phys. Rev. B 69, 104404 (2004). DOI: 10.1103/PhysRevB.69.104404