Deep Potential training data for subcritical and supercritical water

Car, Roberto; Calegari Andrade, Marcos; Ko, Hsin-Yu
Issue date: 2020
Rights:
 Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Car, Roberto, Calegari Andrade, Marcos, & Ko, Hsin-Yu. (2020). Deep Potential training data for subcritical and supercritical water [Data set]. Princeton University. https://doi.org/10.34770/701n-mz17
@electronic{car_roberto_2020,
  author      = {Car, Roberto and
                Calegari Andrade, Marcos and
                Ko, Hsin-Yu},
  title       = {{Deep Potential training data for subcrit
                ical and supercritical water}},
  publisher   = {{Princeton University}},
  year        = 2020,
  url         = {https://doi.org/10.34770/701n-mz17}
}
Description:

Data set used to train a Deep Potential (DP) model for subcritical and supercritical water. Training data contain atomic forces, potential energy, atomic coordinates and cell tensor. Energy and forces were evaluated with the density functional SCAN. Atomic configurations were extracted from DP molecular dynamics at P = 250 bar and T = 553, 623, 663, 733 and 823 K. Input files used to train the DP model are also provided.

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More about this record
Authors Car, Roberto
Calegari Andrade, Marcos
Ko, Hsin-Yu
Domains Natural Sciences
Issue date 2020
URI https://doi.org/10.34770/701n-mz17
URI http://arks.princeton.edu/ark:/88435/dsp01wh246w11p
Publisher Princeton University
Type Dataset
Funders United States Department of Energy, DE-SC0019394
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