Supplementary data for a paper on the ion pairing of NaCl in water

This repository contains supplementary data supporting the findings of the paper:

"To pair or not to pair? Machine-learned explicitly-correlated electronic structure for NaCl in water" Niamh O'Neill, Benjamin X Shi, Kara Fong, Angelos Michaelides, and Christoph Schran arXiv 2023

License

The content of this repository is licensed under the CC-BY-SA-4.0 license. See the file LICENSE for details.

Contents

• models/*/final_model: All parameters of the C-NNP models for different electronic structure setups used
• input: Example input file for CP2K simulations using the C-NNP model including the Coulomb baseline
• data-sets Training sets for all models provided in both .xyz and .data formates. Also includes CP2K input file. BASIS also includes RI basis sets for RPA and MP2 calculations.