MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

MACE foundation models (MP, OMAT, mh-1)

A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.

A collection of crystal structures from first-principles simulations

Utility scripts and programs for VASP calculations

Light-weight tight-binding framework

RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces

C++ Programming Tutorial in Chemistry

Curses based ASCII molecule viewer for terminals.