janosh

materials_discovery

pymatgen-io-validation

Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, with possible future expansion to cover other DFT codes.

matbench-discovery

An evaluation framework for machine learning models simulating high-throughput materials discovery.

psij-python

PyTASER

Python package to simulate differential absorption spectra of crystals from first principles

e3nn

A modular framework for neural networks with Euclidean symmetry

llamp

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

fairchem

FAIR Chemistry's library of machine learning methods for chemistry

cryst-symm

A Rust-based package to determine the symmetry of crystal structures

moyo

Library for Crystal Symmetry in Rust

TutorialAtomate2Forcefields

Tutorial to learn basic features of atomate2

githut

Github Language Statistics

nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.

IFermi

Fermi surface generation, analysis and visualisation.

pymatgen-analysis-defects

Defect analysis modules for pymatgen

maturin

Build and publish crates with pyo3, cffi and uniffi bindings as well as rust binaries as python packages

refurb

A tool for refurbishing and modernizing Python codebases

piro

Software for evaluating pareto-optimal synthesis pathways

source_free_Bxc_VASP

crystal-symmetry-primer

Primer of crystal symmetry and space group

spinspg

Python package for detecting spin space group on top of spglib

hpmor-de

Deutsche Übersetzung (German Translation) von “Harry Potter and the Methods of Rationality” (HPMOR)

cosmos

GPU-accelerated force graph layout and rendering

.github

best-of-atomistic-machine-learning

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

repo-review

Framework that can run checks on repos

rapier

2D and 3D physics engines focused on performance.

pymatgen-io-openmm

A Pymatgen IO module for setting up OpenMM simulations.

playwright-python

Python version of the Playwright testing and automation library.

nogil-3.12

Multithreaded Python without the GIL (experimental rebase on 3.12)