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Title: Deep Potential training data for subcritical and supercritical water
Contributors: Calegari Andrade, Marcos
Ko, Hsin-Yu
Car, Roberto
Keywords: DNN
Issue Date: 19-Aug-2020
Publisher: Princeton University
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.
Appears in Collections:Research Data Sets

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README.txt6.35 kBTextView/Download
DPMD_supercitical_water_SCAN.zip16.06 MBUnknownView/Download

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