Deep Potential training data for subcritical and supercritical water
收藏Mendeley Data2021-08-26 更新2024-06-27 收录
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http://arks.princeton.edu/ark:/88435/dsp01wh246w11p
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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.
创建时间：
2020-09-30
