pymatgen

SKILL.md

Pymatgen - Python Materials Genomics

Overview

Pymatgen is a comprehensive Python library for materials analysis that powers the Materials Project. Create, analyze, and manipulate crystal structures and molecules, compute phase diagrams and thermodynamic properties, analyze electronic structure (band structures, DOS), generate surfaces and interfaces, and access Materials Project's database of computed materials. Supports 100+ file formats from various computational codes.

When to Use This Skill

This skill should be used when:

Working with crystal structures or molecular systems in materials science

Converting between structure file formats (CIF, POSCAR, XYZ, etc.)

Analyzing symmetry, space groups, or coordination environments

Computing phase diagrams or assessing thermodynamic stability

Analyzing electronic structure data (band gaps, DOS, band structures)

Generating surfaces, slabs, or studying interfaces

Accessing the Materials Project database programmatically

Setting up high-throughput computational workflows

Analyzing diffusion, magnetism, or mechanical properties

Working with VASP, Gaussian, Quantum ESPRESSO, or other computational codes