Popular GitHub Repositories for Density Functional Theory

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures

Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

A JAX-based Differentiable Density Functional Theory Framework for Materials

This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.

Density Functional Theory calculation using OpenMX.