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# landau.py

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


## Building packages

```bash
pip install build
python -m build --sdist
```

## Citation

This code is part of a [publication](https://doi.org/10.21203/rs.3.rs-4732459/v1), 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

![image](https://github.com/user-attachments/assets/02730176-be36-4f72-bf95-b607d2b5fa3d)

[See the Ideal Solution notebook.](notebooks/IdealSolution.ipynb)
