DeePMD_LAMMPS

Folder contents:01_deepmd: All input files needed to train the NNP model. 02_lammps: Input files for NNP-based molecular dynamics simulations plus example MD trajectories. 03_nnp: Final training dataset and trained NNP model.Code availability: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).