colabfit/water_ice_NEP_2023

water ice NEP 2023数据集主要包含在300 K下通过使用带有色散修正的混合密度泛函的第一性原理分子动力学(FPMD)模拟得到的液态水结构。数据集进一步扩展以包含通过路径积分分子动力学(PIMD)模拟得到的结构，以纳入核量子效应。最终数据集包含在不同温度和压力下的814个液态水结构，水板，以及Ih冰和VIII冰的结构。这些系统涵盖了水与冰的广泛的结构和动力学特性。该数据集是基于Schran等人(2020)的数据集构建的。数据集中的额外详细信息存储在以"dataset_"为前缀的数据列中。

The water ice NEP 2023 dataset mainly consists of structures of liquid water at 300 K from first-principles molecular dynamics (FPMD) simulations using a hybrid density functional with dispersion corrections. The dataset is further expanded to include structures from path-integral molecular dynamics (PIMD) simulations to incorporate nuclear quantum effects. The final dataset contains 814 structures of liquid water at different temperatures and pressures, water slabs, and ice Ih and ice VIII structures. These systems cover a wide range of structural and dynamical properties of water and ice. The dataset is built upon the dataset from Schran et al. (2020). Additional details are stored in dataset columns prepended with "dataset_".