DeePMD_LAMMPS

Folder contents:

01_deepmd: Contains all files necessary for training the NNP model.

02_lammps: Includes (1) input files for running NNP-based molecular dynamics simulations, and (2) example MD trajectories.

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).