C++ Programming Tutorial in Chemistry

Training neural network potentials

Official pytorch implementation of the paper "Bayesian Meta-Learning for the Few-Shot Setting via Deep Kernels" (NeurIPS 2020)

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Crawford's Quantum Chemistry Exercises by Python approach

Efficient parallel quantum chemistry DMRG in MPO formalism

Quantum Chemistry Course @ BNU2021

MRH's research code

Python library for adaptive QM/MM methods

Python module for quantum chemistry

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

A Python package for manipulating atomistic data of software in computational science

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Reinforced dynamics

a package for developing machine learning-based chemically accurate energy and density functional models

Open source code for AlphaFold 2.

Pokémon battle simulator.