GM-NN: Gaussian Moment Neural Network Package

GM-NN is an atomistic Neural Network (NN) built upon the Gaussian moments (GM) atomistic representation for the prediction of potential energy surfaces (PES). This software package manages the construction and training of atomistic NNs with GMs, a trainable, local, species-dependent atomic representation. Additionally, the GM-NN provides an uncertainty estimation for atomistic NNs defined in the framework of optimal experimental design (OED) or, equivalently, by treating the last layer of a trained network as a Bayesian linear regression model. Recently, the GM-NN has been extended to predict magnetic anisotropy tensors (MAT).


Getting Started

Indices and tables