Cluster expansions

class icet.ClusterExpansion(cluster_space, parameters)

Cluster expansion model

cluster_space

ClusterSpace object – cluster space that was used for constructing the cluster expansion

parameters

list of floats – effective cluster interactions (ECIs)

cluster_space

cluster space on which the cluster expansion is based

Return type:ClusterSpace
parameters

effective cluster interactions (ECIs)

Return type:List[float]
predict(structure)

Predicts the property of interest (e.g., the energy) for the input structure using the cluster expansion.

Parameters:structure (Union[Atoms, Structure]) – atomic configuration
Returns:property value of predicted by the cluster expansion
Return type:float
static read(filename)

Reads ClusterExpansion object from file.

Parameters:filename (PathLike) – file from which to read
write(filename)

Writes ClusterExpansion object to file.

Parameters:filename (str) – name of file to which to write