How-Tos

This is a collection of minimal code examples for ASE. For getting started with ASE, please have a look at Introductory tutorials. For longer tutorials or specific tasks have a look at Tutorials.

Note

This section is currently under construction. If you have examples for this section you are very welcome to contribute to ASE. You can check our contribution guidelines in How to contribute.

File input and ouput

Examples on reading and writing files.

Setting up an OPLS force field calculation

Setting up an OPLS force field calculation

Optimization

This provides minimal examples on how to run an optimization.

Simple structure relaxation

Simple structure relaxation