Edge features from LobsterNeighbors

JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

https://jageo.github.io/LobsterPy/

BSD 3-Clause "New" or "Revised" License

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Open kaueltzen opened 3 months ago

kaueltzen commented 3 months ago

Starting from LobsterPy's Analysis().chemenv.get_light_structure_environment() (lse from LobsterNeighbors), extract edge-related features (distances, and, if nodes are only cations, cation-anion-cation angles, connectivities, ...).
Add these edge-related features to
- Description().write_description()
- featurize module
- Analysis().condensed_bonding_analysis (?)