Liquid water polarization dataset
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下载链接：
https://zenodo.org/record/4752245
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资源简介：
This dataset was used for Fig1.b and Fig.2 in the work "Machine Learning Inference of Molecular Dipole Moment in Liquid Water" by Knijff, Lisanne; Zhang, Chao.
The liquid water dataset was created using a trajectory of ab initio MD simulations. Simulations were done using the CP2K package and BLYP functional. A cubic box with a length of 23.493 Bohr was used, which contained 64 water molecules.
创建时间：
2021-05-13
