Supplementary data for "The first-principles phase diagram of monolayer nanoconfined water"

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

Kapil, Venkat, et al. “The First-Principles Phase Diagram of Monolayer Nanoconfined Water.” Nature, vol. 609, no. 7927, Sept. 2022, pp. 512–16. DOI.org (Crossref), https://doi.org/10.1038/s41586-022-05036-x.

License

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

Contents

• ai-simulations: All input for the AIMD and QMC simulations
• figures: All data and scripts to reproduce the figures of the paper
• mlp: Training and validation data as well as the machine learning potentials and scripts to generate the structures for the active learning workflow
• phase-diagram: All scripts and data to reproduce the simulations underlying the exploration of the phase diagram of monolayer water