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 Modules

atomai

Deep and Machine Learning for Microscopy

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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

mat-vis-client

PBR texture data factory — ~3000 materials from ambientcg, polyhaven, gpuopen, physicallybased.info baked to Parquet on GitHub Releases. pip install mat-vis-client

mat3ra-notebooks-utils

Mat3ra notebooks utilities.

bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

pyroll-core

PyRoll rolling simulation framework - core library.

esse

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

dfttopif

Tools for converting from DFT codes into PIF objects

qmpy-rester

A toolkit for querying data in OQMD.

metallurgy

Calculates approximate properties of alloy compositions

pyroll

Metapackage to replace old pyroll package.

pyroll-report

PyRoll rolling simulation framework - core library.

qmflows

Automation of computations in quantum chemistry.

bgokit

A tool package for Bgolearn

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.

quasigraph

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

pypbr

A Python library for easy and fast manipulation of PBR materials with PyTorch integration.

exabyte-api-client

Exabyte Python Client for RESTful API

nano-qmflows

Derivative coupling calculation

crysnet

MatDGL is a neural network package that allows researchers to train custom models for crystal modeling tasks. It aims to accelerate the research and application of material science.

wpemphase

[arXiv:2601.06820] Offical implement of Bgolearn