vlachosgroup / lcnn Goto Github PK

Tensorflow syntax has changed significantly since the development of this model, and the current model is not compatible with the latest Tensorflow version.

I had a hard time trying to understand, why neighbours for a data point are extracted using primitive cell?

iso.GraphMatcher() is used for finding neighbours which use the networkx graph of the active site enivronment in primitive cell and matches it with the networkx graph active site for the data point. And when I had looked upon the documentation for iso.GraphMatcher, it just finds the isomorphic graph mapping for the given inputs two input graphs.
So could you please tell me, why does the networkx graph of the primitive cell environment need to be isomorphic with the site environment of the datapoint?

Code given in this line

Im looking for a more intuitive explanation rather than a purely mathematical one.