complete_benchmark

complete_benchmark#

autoplex.auto.phonons.jobs.complete_benchmark(ml_path, ml_model, ibenchmark_structure, benchmark_structure, mp_ids, benchmark_mp_ids, add_dft_phonon_struct, fit_input, symprec, phonon_bulk_relax_maker, phonon_static_energy_maker, phonon_displacement_maker, atomwise_regularization_parameter, dft_references=None, soap_dict=None, displacement=0.01, supercell_settings=None, relax_maker_kwargs=None, static_maker_kwargs=None, **ml_phonon_maker_kwargs)[source]#

Construct a complete flow for benchmarking the MLIP fit quality using a DFT based phonon structure.

The complete benchmark flow starts by calculating the MLIP based phonon structure for each structure that has to be benchmarked. Then, depending on if the user provided a DFT reference dataset or the DFT reference structure is already given from a previous loop, the existing or to-be-calculated DFT reference is used to generate the phonon bandstructure comparison plots, the q-point wise RMSE plots and to calculate the overall RMSE. This process is repeated with the default ML potential as well as the potentials from the different active user settings like sigma regularization, separated datasets or looping through several sets of hyperparameters.

Parameters:

  • ml_path (str) – Path to MLIP file. Default is path to gap_file.xml

  • ml_model (str) – ML model to be used. Default is GAP.

  • ibenchmark_structure (int) – ith benchmark structure.

  • benchmark_structure (Structure) – pymatgen structure for benchmarking.

  • benchmark_mp_ids (list[str]) – Materials Project ID of the benchmarking structure.

  • mp_ids – materials project IDs.

  • add_dft_phonon_struct (bool.) – If True, will add displaced supercells via phonopy for DFT calculation.

  • fit_input (dict.) – CompletePhononDFTMLDataGenerationFlow output.

  • symprec (float) – Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) and to handle all symmetry-related tasks in phonopy.

  • phonon_bulk_relax_maker (BaseVaspMaker) – Maker used for the bulk relax unit cell calculation.

  • phonon_static_energy_maker (BaseVaspMaker) – Maker used for the static energy unit cell calculation.

  • phonon_displacement_maker (BaseVaspMaker) – Maker used to compute the forces for a supercell.

  • dft_references – a list of DFT reference files containing the PhononBSDOCDoc object. Default None.

  • supercell_settings (dict) – settings for supercell generation

  • relax_maker_kwargs (dict) – Keyword arguments that can be passed to the RelaxMaker.

  • static_maker_kwargs (dict) – Keyword arguments that can be passed to the StaticMaker.

  • ml_phonon_maker_kwargs (dict) – Keyword arguments that can be passed to the MLPhononMaker.

  • displacement (float) – displacement used in the finite displacement method.

  • atomwise_regularization_parameter (float) – regularization value for the atom-wise force components.

  • soap_dict (dict) – dictionary containing SOAP parameters.