landau 1.8.0

A library to calculate alloy thermodynamic equilibria and plot phase diagrams in the (semi-)grand ensemble.

landau.py

A library to calculate thermodynamic equilibria and plot phase diagrams in the (semi-)grand ensemble.

Building packages

pip install build
python -m build --sdist

Citation

This code is part of a publication, please cite it accordingly if you use this package in your work

@article{poul2025automated,
    title = {Automated generation of structure datasets for machine learning potentials and alloys},
    journal = {npj Computational Materials},
    author={Poul, Marvin and Huber, Liam and Neugebauer, J{\"o}rg},
    journal = {npj Computational Materials},
    volume = {11},
    number = {1},
    pages = {174},
    year={2025},
    doi = {10.1038/s41524-025-01669-4},
}

Examples

Phase Diagram of Two Ideal Solutions

See the Ideal Solution notebook.