NequIP is a code for building E(3)-equivariant interatomic potentials

C++ Programming Tutorial in Chemistry

NWChem: Open Source High-Performance Computational Chemistry

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

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …

Semiempirical Extended Tight-Binding Program Package