rmse_qdep_plot

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rmse_qdep_plot#

autoplex.benchmark.phonons.utils.rmse_qdep_plot(ml_bs, dft_bs, which_q_path=1, file_name='rms.pdf', img_format='pdf')[source]#

Save q dependent root mean squared error plot between DFT and ML phonon band-structure.

Parameters:

  • ml_bs (PhononBandStructureSymmLine.) – ML generated pymatgen phonon band-structure object.

  • dft_bs (PhononBandStructureSymmLine.) – DFT generated pymatgen phonon band-structure object.

  • which_q_path (int.) – If set 1, use ML band-structure as reference, if 2, uses DFT band-structure as reference.

  • file_name (str.) – Name of the saved plot

  • img_format (str) – File extension of plot to be saved, default is pdf.

Returns:

A matplotlib figure with q-dependent RMSE.

Return type:

matplotlib.plt

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