get_rmse

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get_rmse#

autoplex.benchmark.phonons.utils.get_rmse(ml_bs, dft_bs, q_dependent_rmse=False)[source]#

Compute root mean squared error (rmse) 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

  • q_dependent_rmse (bool.) – If true, method returns k-dependent rmse between the band-structures

Returns:

root mean squared error between DFT and ML phonon band-structure

Return type:

float or list[float]

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