Dataset and NNP-files for "Room temperature structure and energetics of water-hydroxyl layers on Pt(111)"

Supplementary files for the publication "Room temperature structure and energetics of water-hydroxyl layers on Pt(111)". The contents are the training set used to train the neural network potentials as well as the neural RuNNer input and output files used for training and running molecular dynamics simulations.

本出版物《室温下Pt(111)上水-羟基层的结构和能量学》的补充文件。内容包括用于训练神经网络势能的培训集，以及用于训练和运行分子动力学模拟的神经网络RuNNer输入和输出文件。