Cluster Expansion in Atomic Simulation Environment (CLEASE)
Cluster expansion (CE) is a widely used method for studying thermondynamic properties of disordered materials. CLEASE is a cluster expansion code which strives to be highly flexible and customizable, which also offering a wide range of useful tools, such as:
Tools to construct a CE model
Semi-automatic structure generation for constructing training data, such as random, ground-state and probe structures.
Database for storing calculation results.
Tools for easily visualizing the accuracy of your CE model, and interact with the plots e.g. when made in a Jupyter notebook.
Various flavors of Monte Carlo samplers where one can explore a large configurational space in a large simulation cell
Canonical and semi-grand canonical Monte Carlo schemes.
and much more. A tutorial of how to use CLEASE can be found in our AuCu example.
Most of the standard CE routines can be performed using the graphical user interface (GUI). The CLEASE GUI is an app based on the jupyter notebook. Please remember to report any issues to the developers.
A latest stable version of CLEASE can be installed using the following command
pip install clease
conda install -c conda-forge clease
On Windows, we recommend installing CLEASE with conda, in order to simplify the compilation process.
Alternatively, you can install the latest development version of CLEASE by following the instructions in the README page.
The method and implementation details of CLEASE are described in the following publication:
J. Chang, D. Kleiven, M. Melander, J. Akola, J. M. Garcia-Lastra and T. VeggeJournal of Physics: Condensed Matter