search

CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
217 stars 82 forks source link

Symmetry Functions #129

Closed Matheus-Novoa closed 2 years ago

Matheus-Novoa commented 2 years ago

Is there any metric to define the parameters set of symmetry functions?

Parameters like cutoff distance, the radial functions parameters as well as the angular ones, and also the number of symmetry functions for each pairwise elements in the system.

I found in literature no algorithm or metric, which could be used to do it.

singraber commented 2 years ago

This is indeed not a trivial task.. please have a look at "Step 4" in the training documentation. In particular look at references 3 and 4 on this page.. the automatic symmetry function generation according to the two schemes presented in the papers is implemented in the tool mentioned in the "Note" box.