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.

Deep learning for molecules and materials book

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Graph deep learning library for materials

Curated list of known efforts in materials informatics, i.e. in modern materials science

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

A toolkit for visualizations in materials informatics.

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

MACE foundation models (MP, OMAT, mh-1)

Things that you should (and should not) do in your Materials Informatics research.

Data Analysis program and framework for materials science data analytics, based on the managing framework SIMPL framework.

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

Fork this repo for a quick start. If "Project Timeline" or "License" appeared on your nav bar, Look Below!

A Highly Opinionated List of Open Source Materials Informatics Resources

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS

Open-source library for analyzing the results produced by ABINIT

Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

Python package to aid materials design and informatics

[arXiv:2601.06820] Offical implement of Bgolearn