Currently we have the cgcnn.py option plus the Voronoi option. It would make sense to add an option to cut off by distance (e.g. nearest, second-nearest, etc. neighbors). Things to figure out here:
what's a reasonable "default" tolerance for counting neighbors as being in a set (e.g. all being nearest or second-nearest)? Once we set this we can ensure all their edge weights are the same which will be useful e.g. in DEQ stuff
would it make sense to implement a cutoff about distances to an atom's periodic images of itself? e.g. a "stop-adding-edges" condition once an atom has hit its own image? In a lot of cases (i.e. really large unit cells) you probably wouldn't actually want to go anywhere near this far, but for smaller ones I doubt you'd often want to go much past this...
Currently we have the cgcnn.py option plus the Voronoi option. It would make sense to add an option to cut off by distance (e.g. nearest, second-nearest, etc. neighbors). Things to figure out here: