ENH: Add AtomsGraph class to create graph representation of selected atoms in a slab #4
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deshmukg
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Sep 7, 2023
deshmukg
commented
- Added 'AtomsGraph' in graphs.py to create NetworkX graphs of selected atoms in a surface slab. Neighbors of atoms are identified using the neighbor list method in the Atomic Simulation Environment (ASE) and edges are created between them.
- Featurizers and Node and Edge tensors for these will be added in a future PR (see Add featurizers for nodes and edges #1 and Define functions to get node and edge tensors #2).
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