Cluster expansion model
ClusterSpace object – cluster space that was used for constructing the cluster expansion
list of floats – effective cluster interactions (ECIs)
cluster space on which the cluster expansion is based
Predicts the property of interest (e.g., the energy) for the input structure using the cluster expansion.
Parameters: structure (
Structure]) – atomic configuration
Returns: property value of predicted by the cluster expansion Return type: float
Reads ClusterExpansion object from file.
Parameters: filename (
PathLike) – file from which to read