materials-informatics

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 ⚛️🧬💎.

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

Graph deep learning library for materials

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.

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!

MACE foundation models (MP, OMAT, Matpes)

A Highly Opinionated List of Open Source Materials Informatics Resources

Open-source library for analyzing the results produced by ABINIT

Python package to aid materials design and informatics

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

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

Predict materials properties using only the composition information!