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 Iterative version of the default workflow 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 Is it possible to run the DFT calculations and the MLIP fitting step on different machines? Benchmark of ML-based phonon structure General settings Error metrics Run a benchmark with a pre-existing DFT calculation and GAP potential
