ASE

The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It functions as a flexible front-end that provides a uniform interface to many external electronic structure codes (calculators), such as GPAW, VASP, and Quantum ESPRESSO. The environment allows users to fully script tasks in Python, enabling complex simulation workflows, geometry optimizations, and molecular dynamics. It is developed primarily at the Technical University of Denmark (DTU) and is freely available under the GNU LGPL license.