Description
===========
PyeCE is a *Python* package that implements the `embedded cluster expansion (eCE) <https://doi.org/10.1038/s41524-025-01543-3>`_ formalism. The eCE models are on-lattice models, i.e., the atomic sites are considered as fixed. These models are typically used as surrogate models to infer from properties that depends on the arrangement of species onto a lattice. A typical example is the formation energy :math:`E(\sigma)`, where :math:`\sigma` represents a particular arrangement of atoms onto a given lattice.

The following describes the theory and the implementation of the eCE:

.. toctree::
   :maxdepth: 3
   :caption: Contents:

   group_theory
   cluster_expansion
   embedded_cluster_expansion