r_max

[terryfrankcombe]

A silly question: is r_max a cutoff in the normal force field sense... the longest range interaction that is modelled? I.e. if two molecules are more than r_max apart then relative motion does not change the energy?

[Linux-cpp-lisp]

Hi @terryfrankcombe ,

This depends on the choice of model. r_max determines the cutoff for the neighborlist. As a message-passing graph neural network, NequIP does not restrict interactions to this range, as information is propagated along the graph. Allegro, on the other hand, is specifically designed to avoid this property of the various message-passing equivariant networks, and is strictly local to the user's chosen r_max.