Data from "Liquid-liquid transition in water from first principles"

Gartner, Thomas
Issue date: 26 July 2022
Cite as:
Gartner, Thomas. (2022). Data from "Liquid-liquid transition in water from first principles" [Data set]. Princeton University. https://doi.org/10.34770/hycg-af09
@electronic{gartner_thomas_2022,
  author      = {Gartner, Thomas},
  title       = {{Data from "Liquid-liquid transition in w
                ater from first principles"}},
  publisher   = {{Princeton University}},
  year        = 2022,
  url         = {https://doi.org/10.34770/hycg-af09}
}
Abstract:

This dataset contains all data relevant to a forthcoming publication in which we used molecular simulation methods to study the phase behavior of supercooled water. The dataset contains simulation input and output files, processed data files, and image files used to create all plots in the manuscript. Python analysis scripts are also included, including instructions for how to re-generate all plots in the manuscript.

Show More
Description:

Each major directory in the dataset contains its own README file with specific information about each directory and the data/scripts contained therein.

Show More
Description:

This dataset is too large to download directly from this item page. You can access and download the data via Globus at this link: https://app.globus.org/file-manager?destination_id=dc43f461-0ca7-4203-848c-33a9fc00a464&destination_path=%2Fhycg-af09%2F (See https://docs.globus.org/how-to/get-started/ for instructions on how to use Globus; sign-in is required).

Show More
More about this record
Author Gartner, Thomas
Contributors Piaggi, Pablo, Car, Roberto, Panagiotopoulos, Athanassios, Debenedetti, Pablo
Communities Chemical and Biological Engineering
Collection Tags Research Data Sets
Date Accessioned 26 July 2022
Issue date 26 July 2022
Date Created 22 July 2022
URI http://arks.princeton.edu/ark:/88435/dsp01qz20sw67s
URI https://app.globus.org/file-manager?destination_id=dc43f461-0ca7-4203-848c-33a9fc00a464&destination_path=%2Fhycg-af09%2F
URI https://doi.org/10.34770/hycg-af09
Table of Contents LLTREADME; NPT -- All simulation data and analysis scripts related to the isothermal-isobaric simulation results in the manuscript; US -- All simulation data and analysis scripts related to the umbrella sampling results in the manuscript; MTMB -- All simulation data and analysis scripts related to the multithermal-multibaric (MTMB) results in the manuscript; DFT-DPMD-Comparison -- All simulation data and analysis scripts related to the comparison of DFT and DPMD predictions
Language en_US
Publisher Princeton University
Type Dataset
Show More