PhononBenchmarkMaker

class autoplex.benchmark.phonons.flows.PhononBenchmarkMaker(name='PhononBenchmark')

Bases: Maker

Maker to benchmark all chosen ML potentials on the DFT (VASP) reference data.

Produces 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.

make(ml_model, structure, benchmark_mp_id, ml_phonon_task_doc, dft_phonon_task_doc, displacement, atomwise_regularization_parameter, soap_dict, suffix)

Make flow for benchmarking.

Parameters:

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

• structure (Structure) – Pymatgen structures drawn from the Materials Project.

• benchmark_mp_id (str.) – Materials project IDs for the structure.

• ml_phonon_task_doc (PhononBSDOSDoc) – Phonon task doc from ML potential consisting of pymatgen band-structure object.

• dft_phonon_task_doc (PhononBSDOSDoc) – Phonon task doc from DFT runs consisting of pymatgen band-structure object.

• displacement (float) – displacement for finite displacement method.

• atomwise_regularization_parameter (float) –

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

• suffix (str) – GAP potential file suffix.

• soap_dict (dict) – dictionary containing SOAP parameters.