dxtb

dxtb

A fully differentiable extended tight-binding package.

Functions

kill_timer

Delete the global timer instance.

Classes

Calculator	Calculator for the extended tight-binding models (xTB).
IndexHelper	Index helper for basis set.
Param	Complete self-contained representation of an extended tight-binding model.
ParamModule	Automatically converts a Pydantic model into a hierarchical Module tree.

Modules

calculators	Calculators: Overview
components	Components
config	Config
integrals	Integrals: Overview
labels	Labels
typing	Typing