Li-datasets

Introduction

This project contains the datasets for training Li potential models in the paper "Self-Healing Mechanism of Lithium in Lithium Metal"

These datasets contain train and test datasets. They are generated by dpgen and Vienna ab initio simulation package (VASP). The datasets can be directly used to trian a Li potential model using DeePMD-kit

See DFT calculations and datasets section in Supplementary materials for more information about these datasets.

Files

box.npy contains the lattice parameters information;

coord.npy contains the coordinate information;

energy.npy contains the calculated energy information;

force.npy contains the calculated force information;

virial.npy contains the calculated virial information;

type.raw contains elements information of each atoms for all configurations in the file;

type_map.raw map the elements information from the number to word.

License and Cite

This software is licensed under the GNU General Public License version 3 or any later version (GPL-3.0-or-later). If you use these datasets in any publications, please cite the paper Self-Healing Mechanism of Lithium in Lithium Metal.