Fig. 6: Simulated unit cell parameter for the two MOFs investigated as a function of temperature and pressure. | npj Computational Materials

Fig. 6: Simulated unit cell parameter for the two MOFs investigated as a function of temperature and pressure.

From: Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning

Fig. 6

Panel (a) is for ZIF-8 and (b) for MOF-5, with the results on the left-hand side panels concerning the temperature dependence and those on the right-hand side concerning the pressure. In the various panel we include a comparison with available experimental data (ZIF-8: Zhou et al.83, Park et al.45, Sapnik et al.49, Chapman et al.84, and Vervoorts et al.85; MOF-5: Lock et al.52). For ZIF-8 (MOF-5), the pressure is kept fixed at 1 bar during the temperature scan, while the temperature is kept fixed at 300 K (250 K) during the pressure scan. The error bars over the computed quantities correspond to the variance over the MD trajectory.

Back to article page