Fundamental invariant-neural network as a correction to the intramolecular force field illustrated for the full-dimensional potential energy surface of propane

Abstract

As a highly effective approach for constructing potential energy surfaces (PESs) with both precision and efficiency, Δ-machine learning has been widely used in PES development. Inspired by the Δ-machine learning framework, we develop a combined model of fundamental invariant-neural network (FI-NN) and force field. Fitting the difference between the force field and ab initio energy by the FI-NN method is able to improve the accuracy of the force field. We demonstrate this enhanced methodology through the development of an intramolecular force field for propane, where CCSD(T)-F12a/AVTZ energies are initially approximated by the force field and subsequently refined using the FI-NN approach. Compared to the PES fitted by FI-NN, this combined method reduces the root mean square error (RMSE) by 50%.