Get started

icet can be readily installed from PyPI or anaconda as described in the installation section. An overview of the components of icet and their relationships is provided in the workflow section. A short introduction to the cluster expansion (CE) formalism and the construction of CEs can be found in this section.

The easiest way to get started with icet is probably in the form of the tutorial provided below. It serves as a hands-on introduction to icet and provides an overview of its key features, covering both the construction and sampling. The overarching objective is to predict the phase diagram of the Ag–Pd alloy, which is based on the FCC crystal structure. In this context, the following sections demonstrate how to construct, validate, and sample cluster expansions as well as to analyze the thus obtained data to generate a phase diagram.

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/tutorial.zip
unzip tutorial.zip

Note

For questions and help please use the icet discussion forum on matsci.org.

Building a cluster expansion

• Constructing a cluster expansion
  • General preparations
  • Preparing a cluster space
  • Compiling a structure container
  • Training CE parameters
  • Finalizing the cluster expansion
  • Source code
• Comparison with target data
  • Source code
• Enumerating structures
  • Predicting mixing energies
  • Extracting the convex hull
  • Plotting the results
  • Filtering for low energy structures
  • Source code
• Analyzing ECIs
  • Source code

Sampling a cluster expansion

• Monte Carlo simulations
  • The VCSGC ensemble
  • Source code
• Analyzing Monte Carlo simulations
  • Source code