Cluster expansion model
cluster space that was used for constructing the cluster expansion
effective cluster interactions (ECIs)
cluster space on which cluster expansion is based
dataframe containing orbit data and ECIs
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
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.
Reads ClusterExpansion object from file.
Parameters: filename (
str) – file from which to read