Fig. 4: Comparison of low frequency phonon density of states with DFT.
From: Machine learned potential for high-throughput phonon calculations of metal—organic frameworks
Density of states (DOS) in the frequency range (≤ 20 THz) for the investigated MOFs, a MOF-5 b UiO-66 c MOF-74 and d MIL-53, obtained with the linear tetrahedron method with a pitch of 0.01 THz predicted by the respective methods overlaid on DFT data. DFT DOS were calculated from force constants available in23,62 on a 11 × 11 × 11 mesh.
