Structure generation

This section demonstrates the use of icet for generating structures. The generated structures can be used to construct and test cluster expansions but also other type of models including, e.g., interatomic potentials.

The scripts and database that are used in the following sections can be downloaded as a single zip archive. To this end, run the following command from the command line:

curl -O https://icet.materialsmodeling.org/advanced_topics.zip
unzip advanced_topics.zip

• Structure enumeration
• Generating training structures
• Mapping structures
• Special quasirandom structures
• Cluster vectors