get_hop_cutoff

emmet.builders.utils.get_hop_cutoff(migration_graph_struct, mobile_specie, algorithm='min_distance', min_hop_distance=1, max_hop_distance=7)

A function to get an appropriate hop distance cutoff for a given migration graph structure which can be used for MigrationGraph.with_distance()

Return type:

float | None

Parameters:

  • migration_graph_struct (Structure)

  • mobile_specie (str)

  • algorithm (str)

  • min_hop_distance (float)

  • max_hop_distance (float)

migration_graph_struct (Structure): the host structure with all working ion

sites for consideration filled. Can get via MigrationGraph.get_structure_from_entries()

mobile_specie (str): specifies the mobile specie in migration_graph_struct

(e.g. “Li”, “Mg”).

algorithm (str): specify the algorithm to use for getting the hop cutoff.
“min_distance” = incrementally increases the hop cutoff to get the

minimum cutoff value that results in finding a path

“hops_based” = incrementally increases the hop cutoff until either

  1. the largest hop length exceeds 2x the smallest hop length or

2) the next incremental increase of the cutoff results in the total number of unique hops to exceeding more than 1.5x the previous number of unique hops