Data from "Dissolving salt is not equivalent to applying a pressure on water"

This dataset contains data relates to the publication "Dissolving salt is not equivalent to applying a pressure on water", by Zhang et al., 2021. In this work, we use deep potential molecular dynamics simulation to study the structure of water in salt solutions. The deep neural network potential is trained on high-level DFT calculations based on the strongly constrained and appropriately normed functional. This dataset contains the deep potential models and the DFT training data reported in the publication.

本数据集关联Zhang等人2021年发表的论文"Dissolving salt is not equivalent to applying a pressure on water"（盐溶不等同于对水施加压力）。该研究采用深度势能分子动力学（deep potential molecular dynamics）模拟，探究盐溶液中水的微观结构。所采用的深度神经网络势能基于强约束适正泛函（strongly constrained and appropriately normed functional），通过高精度密度泛函理论（DFT）计算完成训练。本数据集包含该论文中报道的深度势能模型与DFT训练数据集。