Atomistic Tips & Tricks

This page contains tips & tricks used for atomistic simulations by the research group of Andrew Peterson in the Catalyst Design Lab at Brown University. All our tips and tricks are based around the Atomic Simulation Environment (ASE), which is freely available via the Technical University of Denmark. You really should get ASE if you don't use it already -- it is pure python, so easy to install and use.

Global optimization

Saddle-point searches

High-performance computing