Atomic Simulation Environment (ASE)

The Atomic Simulation Environment (ASE) is a comprehensive Python library designed for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. It offers a flexible framework that integrates with various external simulation codes through its Calculator interface, supporting methods ranging from Density Functional Theory (DFT) to semi-empirical and classical interatomic potentials. ASE is actively maintained with frequent feature and bugfix releases; the current stable version is 3.28.0.