Deep Potential training data for subcritical and supercritical water

Marcos Calegari Andrade, Hsin-Yu Ko & Roberto Car
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.
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.