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

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

python library for atomistic machine learning

Code for automated fitting of machine learned interatomic potentials.

Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the network simulation with microkinetic modelling.

Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations