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.

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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.

lobsterpy

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

spindry

Low-cost host-guest conformer generation

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

pypolymlp

Generator of polynomial machine learning potentials

abipy

Open-source library for analyzing the results produced by ABINIT

hea-bench

Free high-entropy alloy (HEA) and high-entropy oxide calculator: mixing entropy, atomic-size mismatch, VEC, Miedema enthalpy, and the canonical empirical phase-prediction rules. Python library, browser app, desktop app, and MCP server.

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

masci-tools

Post-processing toolkit for electronic structure calculations

quasigraph

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

blendpy

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

esse

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

rsspolymlp

Framework for random structure search using polynomial MLPs

catlearn

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

radonpy-pypi

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

cgexplore

A general tool set for working with coarse-grained stk models

crabnet

Predict materials properties using only the composition information!

dsms-sdk

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

bgokit

[NPJ Com. Mat.] Offical implement of Bgolearn