Thanks to visit codestin.com
Credit goes to github.com

Skip to content

Add SiteFeaturizer and PairFeaturizer to featurizer module #375

@kaueltzen

Description

@kaueltzen
  • create a SiteFeaturizer class that describes single site w. LOBSTER output

    • LOBSTER charges
    • sitewise BWDF
    • coordination environment info obtained from LobsterEnv as ce, csm
    • statistical ICOHP features of its bonds (min, max, mean, std..)
    • make optional to also featurize COHPCAR (b/ab percentages, ..)
  • create a PairFeaturizer class that describes single interaction w. LOBSTER output

    • compute stats from the two SiteFeaturizer outputs, e.g. LOBSTER charge differences
    • also include outputs fr. SiteFeaturizers directly -> need to think about site ordering!
    • ICOHP of bond
    • make optional to also featurize COHP of bond

Metadata

Metadata

Assignees

No one assigned

    Labels

    enhancementNew feature or request

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions