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icet — A Pythonic approach to cluster expansions

icet is a tool for the construction and sampling of alloy cluster expansions. A detailed description of the functionality provided as well as an extensive tutorial can be found in the user guide

icet is written in Python, which allows easy integration with countless first-principles codes and analysis tools accessible from Python, and allows for a simple and intuitive user interface. All computationally demanding parts are, however, written in C++ providing performance while maintaining portability.

The following snippet provides a minimal example for its usage:

cs = ClusterSpace(primitive_cell, cutoffs, species)
sc = StructureContainer(cs, list_of_training_structure)
opt = Optimizer(sc.get_fit_data())
ce = ClusterExpansion(cs, opt.parameters)

icet and its development are hosted on gitlab. Bugs and feature requests are ideally submitted via the gitlab issue tracker. The development team can also be reached by email via icet@materialsmodeling.org.