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Understanding the dielectric relaxation of liquid water using neural network potential and classical pairwise potential

Jae Hyun Ryu, Ji Woong Yu, Tae Jun Yoon*, Won Bo Lee*

Journal of Molecular LiquidsVol. 397, pp. 124054(2024)DOI
MLFFWater

Abstract

The dielectric relaxation of liquid water is compared across neural network potentials and classical pairwise potentials via molecular dynamics. The two force field families differ in their reproduction of the frequency-dependent dielectric spectrum.