Fig. 1: Comparison of VASP MLIP-multi and MACE MLIP-committee for the naphthalene molecular crystal. | npj Computational Materials

Fig. 1: Comparison of VASP MLIP-multi and MACE MLIP-committee for the naphthalene molecular crystal.

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

Fig. 1: Comparison of VASP MLIP-multi and MACE MLIP-committee for the naphthalene molecular crystal.

a Correlation plot of relative energies, \(\Delta {E}_{{\rm{DFT(MLIP)}}}={E}_{{\rm{DFT(MLIP)}}}-{E}_{{\rm{DFT}}}^{\text{min}\,}\), and b forces predicted by DFT and MLIPs. c Error box plot of harmonic phonons (Γ-point) obtained with MLIPs. d Outliers identified from the box plot in (c). The wavenumbers of the modes correspond to those of the associated modes of the reference VASP DFT calculations.

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