Popular GitHub Repositories for Atomistic Simulations

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim

Training and evaluating machine learning models for atomistic systems.

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