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.zip
unzip advanced_topics.zip

Contents

• Structure enumeration
• Generating training structures
• Mapping structures
• Special quasirandom structures
• Customizing cluster spaces
• Cluster vectors
• Training of cluster expansions
• Constituent strain calculations
• Data container
• Hybrid ensembles
• Wang-Landau simulations
• Thermodynamic-integration and temperature-integration simulations
• Parallel Monte Carlo simulations