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.
Multiple basis functions for the CE model to choose from:
Polynomial,TrigonometricorBinaryLinear.Many methods for parameterization fitting and evaluating the CE model, such as
LassoTikhonov,PhysicalRidgeandGAFit.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.
Flexible customization options for restricting the model during MC runs. CLEASE provides a number of constraints, but it is also easy to implement custom constraints.
Use one our pre-made observers to collect thermodynamic data about your system during an MC run, or write your own.
and much more. A tutorial of how to use CLEASE can be found in our AuCu example.
GUI
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.
Installation
A latest stable version of CLEASE can be installed using the following command
pip install clease
Installation can also be done through conda via the conda-forge project:
conda install -c conda-forge clease
Note
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.
Using CLEASE
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