Materials Python Packages

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

pymatgen-core

Pymatgen Core

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

scinumtools3

Define, validate, and report scientific parameters with units and provenance across C++, Python, CLI, CMake, and REST.

dcc-mcp-blender

Blender MCP addon for AI agents to model, edit meshes and UVs, rig, build materials and render scenes through typed tools in the DCC-MCP ecosystem.

mat3ra-notebooks-utils

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models

xnns

Neural network interatomic potentials for chemistry and materials science

mat3ra-api-examples

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models

bgolearn

[NPJ Com. Mat.] Offical implement of Bgolearn

quasigraph

Graph-like chemical and geometric descriptor toolkit for studying materials with machine learning models.

pyroll-core

PyRoll rolling simulation framework - core library.

python-materialsdb

an unofficial python library for http://www.materialsdb.org an open standard for materials data

atomai

Deep and Machine Learning for Microscopy

pkynetics

A Python library for thermal analysis and reaction kinetics. Supports DSC, TGA, and dilatometry with tools for model-fitting (JMAK, Kissinger), model-free (Friedman, KAS, OFW) analysis, data processing, and visualization.

esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

qmflows

This library tackles the construction and efficient execution of computational chemistry workflows

fairtool

A CLI tool for FAIR processing of computational materials science data.

amorphgen

A Python package for amorphous structure generation by melt-quench simulation and random placement.

dcc-mcp-sketchup

SketchUp MCP adapter for AI agents to inspect and edit models, manage materials, Tags and scenes, validate geometry, and export assets through the DCC-MCP gateway.

damask

Düsseldorf Advanced Material Simulation Kit (Read-only mirror)

bgokit

[NPJ Com. Mat.] Offical implement of Bgolearn

metallurgy

Calculates approximate properties of alloy compositions

pyroll-report

PyRoll rolling simulation framework - core library.

mlip-arena

🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/forum?id=SAT0KPA5UO