In the development of advanced materials such as semiconductors, secondary batteries, catalysts, and organic devices, "first-principles calculations" based on Density Functional Theory (DFT) are the ...

This tutorial will guide you through the use of the ASE interface to ONETEP. The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, ...

You can create a release to package software, along with release notes and links to binary files, for other people to use. Learn more about releases in our docs.