Deep Potential training data for subcritical and supercritical water
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https://datacommons.princeton.edu/discovery/doi/10.34770/701n-mz17
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资源简介：
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.
提供机构：
Princeton University创建时间：
2020-10-22
