DeePMD/LAMMPS

(1) Folder contents: 01_deepmd: Contains all input files required for training the Neural Network Potential (NNP) model.02_nnp: Houses the final training dataset and the resulting trained NNP model. 03_lammps: Provides example input files for conducting NNP-based molecular dynamics simulations using LAMMPS.(2) Code availability: Electronic structure calculations used VASP (version 5.4.4; https://www.vasp.at). Molecular dynamics simulations used LAMMPS (version 2Aug2023; https://www.lammps.org). Neural network interatomic potentials were developed using DeePMD-kit (version 2.2.10) and DP-GEN (version 0.10.2) (https://github.com/deepmodeling). Atomistic structures were rendered and visualized using OVITO (version 3.14.1; https://www.ovito.org).