materialsproject/pymatgen

Health v2 · maintenance only

Flags: no_license

Adoption not part of the score

1944 stars · 965 forks observed · 2026-08-28

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

Pymatgen (Python Materials Genomics) is a robust open-source Python library for materials analysis, defining core classes for crystal structures, molecules, and compositions with extensive file I/O for electronic structure codes like VASP, ABINIT, and Gaussian. It provides powerful analysis tools including phase diagrams, Pourbaix diagrams, band structure analysis, and integrates with the Materials Project REST API.

Use cases

• parse and write VASP, CIF, and Gaussian input/output files for crystal structures
• generate phase diagrams and Pourbaix diagrams from thermodynamic data
• analyze band structures and density of states from DFT calculations
• build and manipulate crystal structure and molecule objects in Python
• query the Materials Project database for materials data
• analyze diffusion and reaction pathways in materials
• study surfaces, interfaces, defects, and elasticity of materials

When to choose

• you need a mature, widely-adopted toolkit for computational materials science in Python
• you work with electronic structure codes like VASP or ABINIT and need robust file I/O
• you want to build materials informatics workflows on top of Materials Project data
• you need crystal structure manipulation, symmetry analysis, or structure transformations

When to avoid

• you only need core structure objects and want a lighter install - use pymatgen-core instead
• your work is purely molecular simulation without periodic structures - ASE or RDKit may fit better
• you need a GUI for structure visualization - pymatgen is primarily a programmatic library

Facets

library · maturity stable

data-science simulation parser cli sdk math data-visualization chemistry data-science developer-tools files python cli cross-platform materials-science materials-informatics crystallography computational-chemistry vasp electronic-structure phase-diagrams crystal-structures materials-project algorithms

Member repositories

For agents

markdown · JSON · MCP: product_card(name="materialsproject/pymatgen")