Cluster expansions¶

class
icet.
ClusterExpansion
(cluster_space, parameters)[source]¶ Cluster expansion model

cluster_space
¶ cluster space that was used for constructing the cluster expansion
Type: icet.ClusterSpace

parameters
¶ effective cluster interactions (ECIs)
Type: numpy.ndarray

cluster_space
cluster space on which cluster expansion is based
Return type: ClusterSpace

parameters_as_dataframe
¶ dataframe containing orbit data and ECIs
Return type: DataFrame

predict
(structure)[source]¶ Predicts the property of interest (e.g., the energy) for the input structure using the cluster expansion.
Parameters: structure ( Union
[Atoms
,Structure
]) – atomic configurationReturns: property value of predicted by the cluster expansion Return type: float

prune
(indices=None, tol=0)[source]¶ Removes orbits from the cluster expansion (CE), for which the effective cluster interactions (ECIs; parameters) are zero or close to zero. This commonly reduces the computational cost for evaluating the CE and is therefore recommended prior to using it in production. If the method is called without arguments orbits will be pruned, for which the ECIs are strictly zero. Less restrictive pruning can be achived by setting the tol keyword.
Parameters:
