Advanced topicsΒΆ
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