xnn.dnn.models.hdnnp#
High-Dimensional Neural Network Potential (Behler-Parrinello, 2007).
A thin composition over a featurizer: it pairs a per-atom invariant descriptor
(here RadialSymmetryFunctions) with per-element atomic networks. The shared
body (DescriptorPotential) lives in dnn/models/base.py; swap the
featurizer for an AEV and you have ANI (see
ani.py) – the model code is identical.
Classes
|
High-Dimensional Neural Network Potential (Behler-Parrinello, 2007). |