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.

Show More
# Filename Description Filesize
1 README.txt 6.35 KB
2 DPMD_supercitical_water_SCAN.zip 15.7 MB