Deep Potential training data for subcritical and supercritical water

Calegari Andrade, Marcos; Ko, Hsin-Yu; Car, Roberto
Issue date: 19 August 2020
Cite as:
Calegari Andrade, Marcos, Ko, Hsin-Yu, & Car, Roberto. (2020). Deep Potential training data for subcritical and supercritical water [Data set]. Princeton University. https://doi.org/10.34770/701n-mz17
@electronic{calegari_andrade_marcos_2020,
  author      = {Calegari Andrade, Marcos and
                Ko, Hsin-Yu and
                Car, Roberto},
  title       = {{Deep Potential training data for subcrit
                ical and supercritical water}},
  publisher   = {{Princeton University}},
  year        = 2020,
  url         = {https://doi.org/10.34770/701n-mz17}
}
Abstract:

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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Authors Calegari Andrade, Marcos
Ko, Hsin-Yu
Car, Roberto
Communities Chemistry
Collection Tags Research Data Sets
Date Accessioned 24 August 2020
Issue date 19 August 2020
URI http://arks.princeton.edu/ark:/88435/dsp01wh246w11p
URI https://doi.org/10.34770/701n-mz17
Language en_US
Publisher Princeton University
Type Dataset
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