Neural Network Force Field Computational Algorithms For Molecular Dynamics Computer Simulations

摘要

A computational method for simulating the motion of elements within a multi-element system using a neural network force field (NNFF). The method includes receiving a combination of a number of rotationally-invariant features and a number of rotationally-covariant features of a local environment of the multi-element system; and predicting a force vector for each element within the multi-element system based on the combination of the number of rotationally-invariant features, the number of rotationally-covariant features, and the NNFF, to obtain a simulated motion of the elements within the multi-element system.