DeePMD_LAMMPS

<b>Folder contents:</b><b><i>01_deepmd</i></b>: All input files needed to train the NNP model. <b><i>02_lammps</i></b>: Input files for NNP-based molecular dynamics simulations plus example MD trajectories. <b><i>03_nnp</i></b>: Final training dataset and trained NNP model.<b>Code availability:</b>Density functional theory calculations were performed using the commercial software VASP (https://www.vasp.at). Molecular dynamics simulations were carried out with the open-source LAMMPS package (https://www.lammps.org). Neural network interatomic potentials were developed using the open-source tools DP-GEN and DeePMD-kit, available on GitHub (https://github.com/deepmodeling).