Machine learning interatomic potentials fine-tuned on first-principles relaxation data accurately reproduce phonon spectra and optical lineshapes for defects, matching explicit calculations and experiments.
The experimental spectrum is normalized to approximately match the phonon sideband of the calculation
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Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects
Machine learning interatomic potentials fine-tuned on first-principles relaxation data accurately reproduce phonon spectra and optical lineshapes for defects, matching explicit calculations and experiments.