Fig. 2: Uncertainty propagation of phonon frequencies and VDOS in a naphthalene crystal at 80 K. | npj Computational Materials

Fig. 2: Uncertainty propagation of phonon frequencies and VDOS in a naphthalene crystal at 80 K.

From: Accurate machine learning interatomic potentials for polyacene molecular crystals: application to single molecule host-guest systems

Fig. 2: Uncertainty propagation of phonon frequencies and VDOS in a naphthalene crystal at 80 K.

a The uncertainity estimations for the Γ-point phonon frequencies. The mean committee predictions (\(\bar{\omega }\)) are compared to reference DFT calculations (ωref), with error bars color-coded to represent the standard deviation among committee members. b Uncertainty estimations for the VDOS. The red shaded area and the black curve represent the committee error calculated by Eq. (10) and the mass-weighted VDOS calculated by using the committee mean force, respectively.

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