Advanced topics

This section demonstrates the use of icet via a set of examples that showcase different features and modes of usage.

The scripts and database that are required for this tutorial 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_<version>.zip
unzip advanced_topics_<version>.zip

Here, <version> has to be replaced by the icet version that is installed.

Contents

• Structure enumeration
• Mapping structures
• Parallel Monte Carlo simulations
• Special quasirandom structures
• Cluster counts
• Cluster vectors
• Data container