OmX - Oh My codeX: Your codex is not alone. Add hooks, agent teams, HUDs, and so much more.

The repo is finally unlocked. enjoy the party! The fastest repo in history to surpass 100K stars ⭐. Join Discord: https://discord.gg/5TUQKqFWd Built in Rust using oh-my-codex.

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

Torch-native, batchable, atomistic simulations.

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Semiempirical Extended Tight-Binding Program Package

Graph deep learning library for materials

Materials science with Python at the atomic-scale

A code to generate atomic structure with symmetry

Message Passing Neural Networks for Molecule Property Prediction

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

Library for Crystal Symmetry in Rust

EnzyMM - Enzyme Motif Miner - Geometric matching of catalytic motifs in protein structures.

Computations and statistics on manifolds with geometric structures.

AlphaFold 3 inference pipeline.

Practical Cheminformatics Tutorials

A CLI tool to convert your codebase into a single LLM prompt with source tree, prompt templating, and token counting.

Notebooks to follow along with "Deep Learning for Biology" Chapters 2 to 6.

molSimplify code

Machine Learning for HPC Workflows

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

A modular framework for neural networks with Euclidean symmetry

Implementation for Flexible MOF Generation with Torsion-Aware Flow Matching

Implementation of Denoising Diffusion Probabilistic Model in Pytorch

RoMa: A lightweight library to deal with 3D rotations in PyTorch.

Neural Network Force Field based on PyTorch

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

TorchCFM: a Conditional Flow Matching library