Evaluates restricted RI-CCSD energy by pure Rust.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Learning Rust By Practice, narrowing the gap between beginner and skilled-dev through challenging examples, exercises and projects.

Lightning-fast and Powerful Code Editor written in Rust

Official implement of SPHNet and WANet

LAMMPS for XequiNet force fields.

Document of XequiNet in Simplified Chinese

Molecular Orbital PACkage

A plugin to use Nvidia GPU in PySCF package

A trial to implement doubly-hybrid interface to PySCF

DeepSeek Coder: Let the Code Write Itself

An n-dimensional rust tensor toolkit

eXtended Equivairant Graph Neural Network

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy".

🦀 Small exercises to get you used to reading and writing Rust code!

AI-powered ab initio biomolecular dynamics simulation

official implementation of X2-GNN

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

Build neural networks for machine learning force fields with JAX

Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo

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An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix

FAIR Chemistry's library of machine learning methods for chemistry

Artificial Intelligence Research for Science (AIRS)