CompleteDFTvsMLBenchmarkWorkflowMPSettings

class autoplex.auto.phonons.flows.CompleteDFTvsMLBenchmarkWorkflowMPSettings(name='add_data', add_dft_phonon_struct=True, add_dft_random_struct=True, add_rss_struct=False, displacement_maker=<factory>, phonon_bulk_relax_maker=<factory>, phonon_static_energy_maker=<factory>, rattled_bulk_relax_maker=<factory>, isolated_atom_maker=<factory>, n_structures=10, displacements=<factory>, symprec=0.0001, uc=False, volume_custom_scale_factors=None, volume_scale_factor_range=None, rattle_std=0.01, distort_type=0, min_distance=1.5, angle_percentage_scale=10, angle_max_attempts=1000, rattle_type=0, rattle_seed=42, rattle_mc_n_iter=10, w_angle=None, ml_models=<factory>, hyper_para_loop=False, atomwise_regularization_list=None, soap_delta_list=None, n_sparse_list=None, supercell_settings=<factory>, benchmark_kwargs=<factory>, path_to_default_hyperparameters=PosixPath('/home/runner/micromamba/envs/autoplex_docs/lib/python3.10/site-packages/autoplex/fitting/common/mlip-phonon-defaults.json'), summary_filename_prefix='results_', glue_file_path='glue.xml')

Bases: CompleteDFTvsMLBenchmarkWorkflow

Maker to construct a DFT (VASP) based dataset, composed of the following two configuration types.

1. single atom displaced supercells (based on the atomate2 PhononMaker subroutines)

2. supercells with randomly displaced atoms (based on the ase rattled function).

Machine-learned interatomic potential(s) are then fitted on the dataset, followed by benchmarking the resulting potential(s) to DFT (VASP) level using the provided benchmark structure(s) and comparing the respective DFT and MLIP-based Phonon calculations. The benchmark metrics are provided in form of a phonon band structure comparison and q-point-wise phonons RMSE plots, as well as a summary text file.

Parameters:

• name (str) – Name of the flow produced by this maker.

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

• add_dft_random_struct (bool.) – If True, will add randomly distorted structures for DFT calculation.

• add_rss_struct (bool.) – If True, will add RSS generated structures for DFT calculation. n_structures: int. The total number of randomly displaced structures to be generated.

• displacement_maker (BaseVaspMaker) – Maker used for a static calculation for a supercell.

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

• rattled_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.

• isolated_atom_maker (IsoAtomStaticMaker) – VASP maker for the isolated atom calculation.

• n_structures (int.) – Total number of distorted structures to be generated. Must be provided if distorting volume without specifying a range, or if distorting angles. Default=10.

• displacements (list[float]) – displacement distances for phonons

• 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.

• uc (bool.) – If True, will generate randomly distorted structures (unitcells) and add static computation jobs to the flow.

• distort_type (int.) – 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0.

• volume_scale_factor_range (list[float]) – [min, max] of volume scale factors. e.g. [0.90, 1.10] will distort volume +-10%.

• volume_custom_scale_factors (list[float]) – Specify explicit scale factors (if range is not specified). If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10].

• min_distance (float) – Minimum separation allowed between any two atoms. Default= 1.5A.

• angle_percentage_scale (float) – Angle scaling factor. Default= 10 will randomly distort angles by +-10% of original value.

• angle_max_attempts (int.) – Maximum number of attempts to distort structure before aborting. Default=1000.

• w_angle (list[float]) – List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. Default= [0, 1, 2].

• rattle_type (int.) – 0- standard rattling, 1- Monte-Carlo rattling. Default=0.

• rattle_std (float.) – Rattle amplitude (standard deviation in normal distribution). Default=0.01. Note that for MC rattling, displacements generated will roughly be rattle_mc_n_iter**0.5 * rattle_std for small values of n_iter.

• rattle_seed (int.) – Seed for setting up NumPy random state from which random numbers are generated. Default=42.

• rattle_mc_n_iter (int.) – Number of Monte Carlo iterations. Larger number of iterations will generate larger displacements. Default=10.

• ml_models (list[str]) – list of the ML models to be used. Default is GAP.

• hyper_para_loop (bool) – making it easier to loop through several hyperparameter sets.

• atomwise_regularization_list (list) – List of atom-wise regularization parameters that are checked.

• soap_delta_list (list) – List of SOAP delta values that are checked.

• n_sparse_list (list) – List of GAP n_sparse values that are checked.

• supercell_settings (dict) – settings for supercell generation

• benchmark_kwargs (dict) – kwargs for the benchmark flows

• summary_filename_prefix (str) – Prefix of the result summary file.

• glue_file_path (str) – Name of the glue.xml file path.

• path_to_default_hyperparameters (Path | str) –