pymatgen

Package — ScientificPython 3.7+Expert

Materials science: crystal structures, phase diagrams, analysis

Quick Info

Documentation: Official Docs
Python Version: 3.7+
Dependencies: NumPy, SciPy, matplotlib, monty, palettable, pandas, plotly, requests, ruamel.yaml, spglib, sympy, tabulate, uncertainties
Install: pip install pymatgen

python

# Install: pip install pymatgen
import pymatgen

# Basic pymatgen usage
print(f"Using pymatgen")
# See documentation for detailed examples

pymatgen is a third-party package. Materials science: crystal structures, phase diagrams, analysis. Install with: pip install pymatgen