ClusterExpansionObserver(cluster_expansion, interval=None, tag='ClusterExpansionObserver')¶
This class represents a cluster expansion (CE) observer.
A CE observer allows to compute a property described by a CE along the trajectory sampled by a Monte Carlo (MC) simulation. In general this CE differs from the CE that is used to generate the trajectory. For example in a canonical MC simulation the latter would usually represent an energy (total or mixing energy) whereas the former CE(s) could map lattice constant or band gap.
Returns the value of the property from a cluster expansion model for a given atomic configuration.
Parameters: atoms (
Atoms) – input atomic structure.