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].

The new version only modifies the command line in the "03-Demo-MD\PIMD\Density\run.in" file, changing "trpmd" to "pimd". Please note this change if you are using version 1. The File "data.xlsx" is the full source data of the figures.

Related Organizations

Chinese University of Hong Kong
China (People's Republic of)

Keywords

NEP, GPUMD, Water, machine learning potential

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