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basisopt

Basis set optimization library for quantum chemistry

chemprop

Message Passing Neural Networks for Molecule Property Prediction

gamess

gamma

Efficient, high-accuracy electronic structure code for intermolecular interactions

geomconvert

A python utility to convert between XYZ and Z-matrix geometries.

knapsack

Radiative and non-radiative rates

libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

libecpint-python

Python bindings for libecpint

libmolgrid-metal

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows (CUDA converted to Metal)

mcmd

Monte Carlo and Molecular Dynamics Simulation Package

polfit

Script to perform a Dunham analysis on potential energy curve of diatomics

psi4

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

watsite