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

ORCA Python Interface

Light-weight tight-binding framework

Light-weight tight-binding framework

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Tool to calculate the root mean square deviation between molecular structures

Bio and chem tools wrapped in colabs

Resources for teaching quantum chemistry courses in Bonn