Selection¶

Selection runs after clustering. Configure it under the selection section name.

`center`¶

Selects the cluster exemplar from each cluster.

[center]
cluster_name    = ap
filter          = center

cluster_name : str.: Key in xtal.info containing the cluster label (e.g. ap, kmeans).
filter : str | default = center.: center picks the exemplar identified during clustering. Other values are treated as a key in xtal.info – the structure with the minimum value in each cluster is selected.

`window`¶

Selects structures within an energy window from each cluster.

[window]
cluster_name          = ap
filter                = lbfgs_maceoff
energy_window         = 10.0
n_structs_per_cluster = None
z                     = 4

cluster_name : str.: Key in xtal.info containing the cluster label.
filter : str.: Key in xtal.info holding the energy value to rank by.
energy_window : float.: Window width in kJ/mol above the cluster minimum.
n_structs_per_cluster : int | default = None.: Maximum structures to keep per cluster. None means no limit.
z : int.: Number of molecules per unit cell.