Materials Informatics 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

lobsterpy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

smact

Python package to aid materials design and informatics

pymatviz

A toolkit for visualizations in materials informatics.

structuregraph-helpers

Helpers for working with pymatgen structure graphs.

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

spindry

Low-cost host-guest conformer generation

abipy

Open-source library for analyzing the results produced by ABINIT

blendpy

Computational toolkit for investigating thermodynamic models of alloys using first-principles calculations

pypolymlp

This is the pypolymlp module.

mat3ra-notebooks-utils

Mat3ra notebooks utilities.

bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

esse

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

masci-tools

Post-processing toolkit for electronic structure calculations

crabnet

Predict materials properties using only the composition information!

catlearn

Machine Learning using atomic-scale calculations.

robustmodelmaker

A reproducible model-building pipeline for small-to-medium scientific datasets

dmol-book

Deep learning for molecules and materials book

dsms-sdk

Python SDK core-package for working with the Dataspace Management System (DSMS).

radonpy-pypi

RadonPy is a Python library to automate physical property calculations for polymer informatics.

catkit

General purpose tools for high-throughput catalysis.

chemml

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.