xtb_ase

Welcome to the documentation for xtb_ase!

Motivation

The xtb package is an excellent program that provides unified access to various extended tight-binding quantum chemistry methods.

There are several pre-existing Pythonic interfaces to the xTB suite of methods. The most notable include tblite and the now-deprecated xtb-python. However, these interfaces do not provide full access to all the functionality of xtb, making their utility somewhat limited.

The xtb_ase package aims to provide a fully featured Atomic Simulation Environment (ASE) calculator for xtb. The xtb_ase package calls the xtb executable directly, uses cclib for the output parsing, and uses Jinja for the input file templating. This combination enables a lightweight and flexible interface to xtb that is fully compatible with the ASE framework.