Files that help readers perform DP-MD simulaitons, phonon calculations, and train DPs for double-sided graphanol (DSG) are provided.
- DSG_dp.pb: Protobuf Tensorflow file for DSG.
- dsg-1p.lmp: Initial lammps coordinate file for DSG.
- in.lammps: LAMMPS input file that uses DSG_dp.pb as the potential and dsg-1p.lmp as the initial sttucture to run DP-NVT MD simulations.
- phonolammps/: Folder containing files needed to perform phonon calculations using DP.
- dpgen-files/: Folder containing files needed to train a new DP for DSG via the DP-GEN framework.