Committee NNP dataset and water minima structure

This repository contains data of the article: "Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential" with DOI: "10.48550/ARXIV.2408.11538". The repository contains:

1) the first principle calculations of the committee of NNP used in the paper and the architecture of the NNPs. The format used is the format of the "neural network poential package (n2p2)" (https://compphysvienna.github.io/n2p2/). 

2) The ground states configurations of 6 and 8 water molecules on a magnetite slab (001) with SCV model. The format used is the "POSCAR" used in VASP (https://www.vasp.at/).