PhononBenchmarkMaker

PhononBenchmarkMaker#

class autoplex.benchmark.phonons.flows.PhononBenchmarkMaker(name='PhononBenchmark')[source]#

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)[source]#

Make flow for benchmarking.

Parameters:

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

  • structure (Structure) – The 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) – Regularization value for the atom-wise force components.

  • suffix (str) – GAP potential file path suffix.

  • soap_dict (dict) – Dictionary containing SOAP parameters.