LAMMPS-DeePMD

This dataset includes: 01_VASP: Input files for density functional theory molecular dynamics simulations using VASP 02_DP-GEN: Input files for generating training datasets using DP-GEN 03_DeePMD: Input files and datasets for constructing neural network potentials using DeePMD 04_LAMMPS: Large-scale molecular dynamics simulations using LAMMPS with network potentials 05_OUTPUT: An example of solid-liquid coexisting molecular dynamics trajectory Code availability: All molecular dynamics simulations were carried out using the open-source LAMMPS code (https://www.lammps.org). Enhanced sampling is based on the open-source PLUMED library (https://www.plumed.org). These two codes are implemented in the open-source DeePMD-kit code (https://github.com/deepmodeling/deepmd-kit) for NNP construction. Active learning was performed using the open-source DP-GEN code (https://github.com/deepmodeling/dpgen). Density functional theory calculations were performed using VASP which is proprietary software available for purchase (at https://www.vasp.at).