ENH: Add featurizers #5

deshmukg · 2023-09-11T23:13:09Z

Closes Add featurizers for nodes and edges #1 and Define functions to get node and edge tensors #2.
Added 'OneHotEncoder' to encode node and edge features using the one-hot encoding scheme.
Added featurizers for node and edge features.
Added calculation of coordination number in 'AtomsGraph' for the 'CoordinationFeaturizer'.
Added a csv with d-band centers of transition metals from the book by Hammer and Norskov.

deshmukg · 2023-09-15T01:45:44Z

LGTM.

Gaurav S Deshmukh and others added 2 commits September 11, 2023 19:12

Added featurizers

916580b

Added bond featurizers

d80ef8b

deshmukg marked this pull request as ready for review September 12, 2023 20:31

Gaurav S Deshmukh and others added 2 commits September 12, 2023 18:07

Added padding and fixed bond distances

2347f03

Fix codestyle

119e5c7

deshmukg merged commit 97bc2a8 into master Sep 15, 2023

deshmukg mentioned this pull request Sep 22, 2023

Define functions to get node and edge tensors #2

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