/DSG_proton_conduction_DP

Files for paper on double sided graphanol

Primary LanguageC

Deep Learning Potentials for Proton Transfer in Double-Sided Graphanol

Files that help readers perform DP-MD simulaitons, phonon calculations, and train DPs for double-sided graphanol (DSG) are provided.

  1. DSG_dp.pb: Protobuf Tensorflow file for DSG.
  2. dsg-1p.lmp: Initial lammps coordinate file for DSG.
  3. 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.
  4. phonolammps/: Folder containing files needed to perform phonon calculations using DP.
  5. dpgen-files/: Folder containing files needed to train a new DP for DSG via the DP-GEN framework.