DFT datasets for training machine-learning potential to model Cl-doped lithium borosilicate glasses using DeePMD

Li diffusion in oxygen-chlorine mixed anion borosilicate glasses using a machine-learning simulation Shingo Urata, Noriyoshi Kayaba DFT_Data_for_Cl-doped_LBSCl_glass.zip inlucudes atom configurations, energies, forces, box size, atom types, atom kinds, and virial in coord.raw, energy.raw, force.raw, type.raw, type_map.raw, and virial.raw, respectively. All DFT data were evaluated using PBE with a cutoff energy of 600 eV by VASP. The other detasets are available from https://doi.org/10.5281/zenodo.10577559 LBSCl_DMD_model.pb is force field developed using DeePMD-kit. LBSCl_DMD_model_c.pb.zip is the compressed version of LBSCl_DMD_model.pb.