compare_plot

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compare_plot#

autoplex.benchmark.phonons.utils.compare_plot(ml_model, ml_bs, dft_bs, file_name='band_comparison.pdf')[source]#

Save DFT and ML phonon band-structure overlay plot for visual comparison.

Parameters:

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

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

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

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

Returns:

A matplotlib figure with DFT and ML generated phonon band-structure overlay

Return type:

matplotlib.plt

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