Popular GitHub Repositories for Dft

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

A collection of Nerual Network Models for chemistry

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

Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516

PySCF on IPU

Implementation of a machine learned density functional

Molecular generation using diffusion models and autoregressive transformer models

Cross-platform mobile Neural network C library for training and inference on the device. CPU only. It fits for time-series data.

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

Density Functional Theory calculation using OpenMX.

GenAI4DFX：an open-source project dedicated to systematically integrating Design for X (DFX) principles with advanced Generative AI

Python library which seamlessly perform high-throughput DFT + ICOHP calculations along with all data analysis which is config Driven