Incremental NL build - Githubissues

jparkhill / TensorMol

Tensorflow + Molecules = TensorMol

http://blogs.nd.edu/parkhillgroup

GNU General Public License v3.0

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Open jparkhill opened 6 years ago

jparkhill commented 6 years ago

Faster incremental NL build, perhaps in Tensorflow if that can be faster. This NL will also have a different format.

The algorithm is to loop neighbors of neighbors, and look for new neighbors in range.
it takes as it's argument a mol X maxnatom X maxneighbors tensor, and a coordinate tensor (mol X maxnatom X 3)
it returns a neighbor tensor of the same shape.