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

scinumtools3

SciNumTools3: C++ toolkit for unit-aware scientific computation with runtime expressions and validated parameters.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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

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

pyroll-core

PyRoll rolling simulation framework - core library.

atomai

Deep and Machine Learning for Microscopy

bgolearn

A Bayesian global optimization package for material design

esse

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

pyroll-report

PyRoll rolling simulation framework - core library.

qmflows

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

dfttopif

Library for parsing Density Functional Theory calculations

pypbr

PyPBR is a Python library for easy and fast manipulation of Physically Based Rendering (PBR) materials with PyTorch integration.

mat-vis-client

Pure Python client for mat-vis PBR textures — HTTP range reads, zero deps

metallurgy

Calculates approximate properties of alloy compositions

exabyte-api-client

Exabyte Python Client for RESTful API

quasigraph

quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.

bgokit

[NPJ Com. Mat.] Offical implement of Bgolearn

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.

amorphgen

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

pyroll-lendl-equivalent-method

Plugin for PyRolL providing the equivalent rectangle method by Lendl.

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

pysipfenn

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.