Source Code, Compilation, Datasets, Model Training, Testing, and Demos for NEP-MB-pol Water Model

This repository provides the source code, datasets, training/testing processes, and demos for the NEP-MB-pol Water Model, as supplementary material to Xu et al., NEP-MB-pol: A unified machine-learned framework for fast and accurate prediction of water's thermodynamic and transport properties [https://arxiv.org/abs/2411.09631].