AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

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

ORCA Python Interface

This repository contains wrapper scripts compatible with the otool_external interface in ORCA.

Container version of avogadro1 for distros not supporting avogadro1 anymore

CREST - A program for the automated exploration of low-energy molecular chemical space.

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations