Hartree potentials and geometries of relaxed on-surface ice clusters in "Structure discovery in Atomic Force Microscopy imaging of ice"

Hartree potentials and geometries of on-surface DFT-relaxed ice clusters used in the paper "Structure discovery in Atomic Force Microscopy imaging of ice". The data are saved in a compressed .tar.gz archive. The unpacked archive contains the data for each ice cluster in the .xsf format. The density functional theory (DFT) calculations were done using the Vienna Ab-initio Simulation Package with the optB86b-vdW density functional.

本数据集包含论文"Structure discovery in Atomic Force Microscopy imaging of ice"（《冰的原子力显微镜成像结构发现》）中所使用的、表面上经密度泛函理论（DFT）弛豫的冰团簇的哈特里势（Hartree potential）与几何构型。所有数据存储于压缩的.tar.gz归档文件中。解压后的归档文件内，每个冰团簇的数据均采用.xsf格式存储。本次密度泛函理论计算依托维也纳从头算模拟包（Vienna Ab-initio Simulation Package）完成，所使用的密度泛函为optB86b-vdW。