water_ice_NEP_2023
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_wm2xs5bhyzcx_0
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资源简介：
The main part of the dataset 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 expanded to include nuclear quantum effects by adding structures from path-integral molecular dynamics (PIMD) simulations. The final dataset contains 814 structures of liquid water at different temperatures and pressures, water slab, and ice Ih and ice VIII. These systems cover a wide range of structural and dynamical properties of water and ice. This dataset builds on the dataset from Schran, et al (2020) https://doi.org/10.1063/5.0016004
提供机构：
ColabFit
创建时间：
2024-03-28
