Supporting Data for the Paper "The role of the water contact layer on hydration and transport at solid/liquid interfaces"

This repository contains data supporting the findings of the paper: 

The role of the water contact layer on hydration and transport at solid/liquid interfaces

by J. Gaeding, V. Della Balda, Julian Konrad, J. Lan, M. Iannuzzi, R. Meißner, G. Tocci

Brief description of the contents for each system studied in this work, namely water/graphene, water/MoS2, water/Au and water/Pt interfaces:

• AML input files used to generate the initial HDNNP model.
• N2P2 input files and model files for the final generation HDNNP model.
• CP2K input files for DFT single point calculations used to generate the training.
• CP2K input files for the MD simulations with committee neural network potentials (C-NNP) used to generate new configurations in the active-learning scheme.
• LAMMPS input files for the production MD runs.