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 |