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

pypolymlp

Generator of polynomial machine learning potentials

abipy

Open-source library for analyzing the results produced by ABINIT

blendpy

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

bgolearn

[arXiv:2601.06820] Offical implement of Bgolearn

masci-tools

Post-processing toolkit for electronic structure calculations

esse

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

crabnet

Predict materials properties using only the composition information!

catlearn

A machine learning environment for atomic-scale modeling in surface science and catalysis.

mat-discover

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

dsms-sdk

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

dmol-book

Deep learning for molecules and materials book

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.

radonpy-pypi

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

quasigraph

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

pycofbuilder

A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach