Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters $({\text{H}}_2\text{O}{)}_n$

Hongyu Yan, Yong Wei, Minghan Chen +1

Conventional molecular dynamics (MD) simulation approaches, such as $\text{ab initio}$ MD (AIMD) and empirical force field MD (EFFMD), face significant trade-offs between physica…