External tools

This is an (incomplete) list of external software packages and tools, which use DFTB+ in one form or the other.

Atomic Simulation Environment

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. [DFTB+ calculator]

Materials Studio

BIOVIA Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. [DFTB+ calculator, GUI]


SEAMM is a user-friendly software package for the atomistic simulations of organic molecules, biological systems, fluids, synthetic polymers, and materials such as metals and metal oxides, semiconductors, ceramics and alloys. [DFTB+ calculator]

If you wish your tool to be listed here, please notify us with the link to your project, a minimal description and how DFTB+ is used in your tool.