- 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
create a SiteFeaturizer class that describes single site w. LOBSTER output
create a PairFeaturizer class that describes single interaction w. LOBSTER output