Phasefinder

Phasefinder

Phasefinder is a computational materials science toolkit for phase stability analysis of solid-state electrolytes. It provides tools for randomized atomic distribution generation, convex hull analysis, and automated VASP simulation workflows.

With Phasefinder, you can:

• Generate randomized distributions of atomic species across lattice positions
• Perform convex hull analysis to evaluate phase stability
• Plot and compare multiple convex hulls for different compositions
• Automate VASP simulation workflows (init, run, finish)
• Generate VASP input files (INCAR, KPOINTS) for DFT calculations
• Work with rare-earth oxyhydride lattice structures

Installation

pip install phasefinder

For development:

git clone https://github.com/GEMDAT-repos/Phasefinder
cd Phasefinder
pip install -e .[develop]

Usage

Randomized Distribution

from phasefinder.randomized_distribution import run_all

run_all(
    num_specie=6,
    struct_file_name="LYC_Trigonal_Single.cif",
    symbol="Li",
    tries_number=10000,
    nr_structures_high=8,
    nr_structures_low=4,
    nr_structures_mid=4,
)

Convex Hull Analysis

from phasefinder.convex import read_and_process_data, plot_convex_hull
from scipy.spatial import ConvexHull

df = read_and_process_data(
    stoichiometry=[24, 3], file_path="./",
    file_name="energy_data.xlsx", sheet=0,
)
points = df[["Li_stoich", "E_form"]].to_numpy()
hull = ConvexHull(points)
plot_convex_hull(points, hull, name="LixYCl6", xlsx="energy_data.xlsx", file_path="./")

VASP Simulation Workflow

./scripts/init-simulation -pos POSCAR_file template_dir my-project
./scripts/run-simulation my-project
./scripts/finish-simulation my-project

Documentation

Full docs at phasefinder.readthedocs.io. Start with the beginner's guide or run the tutorial notebook.

Contributing

We welcome contributions! Please see our Contributing Guide and Code of Conduct.

License

This project is licensed under the Apache 2.0 License - see the LICENSE file for details.

Citation

If you use Phasefinder in your research, please cite it using the metadata in CITATION.cff.