Phonon workflow# The section gives the instructions for the phonon-related workflow. Out-of-the-box workflow Phonon-accurate machine-learned potentials workflow General workflow Before running the workflow Test DFT run times and memory requirements Now start the workflow Output and results Generating reference data Single-atom displaced supercell structures Rattled supercell structures Adjust supercell settings VASP settings Fitting phonon-accurate potentials General settings GAP ACE Nequip M3GNet MACE Finetuning MACE-MP-0 Example script for autoplex workflow using GAP to fit and benchmark a Si database Running a MLIP fit only Benchmark of ML-based phonon structure General settings Error metrics Run a benchmark with a pre-existing DFT calculation and GAP potential
