Table 1 Weighted least squares error for the comparisons of the three simulations to the experimental data. E\(_{low}\) and E\(_{high}\) are the weighted least squares errors for the energy ranges 10 cm\(^{-1}\)–600 cm\(^{-1}\) and 600 cm\(^{-1}\)–3500 cm\(^{-1}\), respectively.

From: Computing inelastic neutron scattering spectra from molecular dynamics trajectories

Simulation

E\(_{low}\)

E\(_{high}\)

Crystalline MD

0.210

0.371

Amorphous MD

0.337

0.284

Crystalline DFT

0.289

0.272