Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).

A Terminal Molecular Viewer Based on Unicode

A package for quantum-classical modeling.

This repo contains course materials for "AI for Chemical Engineers", an AI/ML literacy course that was designed to be accessible and appealing to all junior and senior ChemE undergraduate and gradu…

OpenFMS: ab initio multiple spawning for the masses

Scalable toolkit for efficient model reinforcement

Evaluate and improve models and agents using environments

MLatom tutorial for Machine Learning for Chemistry Summer School

Combining Psi4 and Numpy for education and development.