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

ClusterSpace object – cluster space the cluster expansion is based on

parameters

list of floats – effective cluster interactions (ECIs)

predict(structure)

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

Parameters:structure (ASE Atoms object / icet Structure (bi-optional)) – atomic configuration
Returns:property value predicted by the cluster expansion
Return type:float
static read()

Read cluster expansion from file.

Parameters:
  • filename (str with filename to saved) –
  • space. (cluster) –
write(filename)

Write Cluster expansion to file.

Parameters:
  • filename (str with filename to saved) –
  • space. (cluster) –