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http://arks.princeton.edu/ark:/88435/dsp01qz20sw67sFull metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor | Piaggi, Pablo | - |
| dc.contributor | Car, Roberto | - |
| dc.contributor | Panagiotopoulos, Athanassios | - |
| dc.contributor | Debenedetti, Pablo | - |
| dc.contributor.author | Gartner, Thomas | - |
| dc.date.accessioned | 2022-07-26T13:20:37Z | - |
| dc.date.available | 2022-07-26T13:20:37Z | - |
| dc.date.created | 2022-07-22 | - |
| dc.date.issued | 2022-07-26 | - |
| dc.identifier.uri | http://arks.princeton.edu/ark:/88435/dsp01qz20sw67s | - |
| dc.identifier.uri | https://app.globus.org/file-manager?destination_id=dc43f461-0ca7-4203-848c-33a9fc00a464&destination_path=%2Fhycg-af09%2F | - |
| dc.identifier.uri | https://doi.org/10.34770/hycg-af09 | - |
| dc.description | Each major directory in the dataset contains its own README file with specific information about each directory and the data/scripts contained therein. | en_US |
| dc.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). | - |
| dc.description.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. | en_US |
| dc.description.sponsorship | The work of T.E.G., P.M.P, R.C., P.G.D. and A.Z.P. was supported by the “Chemistry in Solution and at Interfaces” (CSI) Center funded by the U.S. Department of Energy Award DE-SC001934. Computational resources were managed by Princeton Research Computing, a consortium of groups including the Princeton Institute for Computational Science and Engineering (PICSciE) and the Office of Information Technology’s High Performance Computing Center and Visualization Laboratory at Princeton University. | en_US |
| dc.description.tableofcontents | 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 | en_US |
| dc.language.iso | en_US | en_US |
| dc.publisher | Princeton University | en_US |
| dc.subject | Molecular simulation | en_US |
| dc.subject | Water | en_US |
| dc.subject | Machine learning | en_US |
| dc.subject | Liquid-liquid transition | en_US |
| dc.title | Data from "Liquid-liquid transition in water from first principles" | en_US |
| dc.type | Dataset | en_US |
| Appears in Collections: | Research Data Sets | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| LLTREADME | 5.38 kB | Unknown | View/Download |
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