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.
str – name of observer
int – observation interval
Returns the value of the property from a cluster expansion model for a given atomic configuration.
Parameters: atoms (
Atoms) – input atomic structure.