For equivalent comparison of spectra, we transform the experimental and simulated spectra to energyindependent lineshapes as described in the Supplementary Material, section S2. This transformation will affect the value of the Stokes shift; herein, we report the Stokes shift from the lineshapes after the transformation. The Stokes shift measures the difference between the energy of excitation and deexcitation at corresponding band maxima. We follow this approach for reporting the Stokes shift using the maxima of the computed spectra. However, this definition can become inconsistent when dealing with multiple maxima or jagged spectra, complicating the comparison of Stokes shift values.