Data From: "Computational Investigation of Water Glasses using Machine Learning Potentials"

Szukalo, Ryan
Issue date: 2025
Rights:
GNU General Public License (GPLv3) Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Szukalo, Ryan. (2025). Data From: "Computational Investigation of Water Glasses using Machine Learning Potentials" [Data set]. Version 1. Princeton University. https://doi.org/10.34770/a0v3-ye51
@electronic{szukalo_ryan_2025,
  author      = {Szukalo, Ryan},
  title       = {{Data From: "Computational Investigation
                of Water Glasses using Machine Learning
                Potentials"}},
  version     = 1,
  publisher   = {{Princeton University}},
  year        = 2025,
  url         = {https://doi.org/10.34770/a0v3-ye51}
}
Description:

This dataset contains all data relevant to a forthcoming publication in which we used molecular simulation methods to study the the glassy behavior of water using two machine learning Deep Potentials based of the DFT SCAN functional and the MBpol water model. The dataset contains simulation input and output files (including trajectories), processed data files, and notebooks used to create all plots in the manuscript. The data for each plot is self contained and can be reproduced directly from the notebook without downloading all data.

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