Popular GitHub Repositories for Computational Materials Science

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

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

Code Implementation of Deep Generative Design of Porous Organic Cages via a Variational Autoencoder