Fig. 8: Investigation of the MOF-5 phenylene ring rotation performed with the trained SNAP. | npj Computational Materials

Fig. 8: Investigation of the MOF-5 phenylene ring rotation performed with the trained SNAP.

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

Fig. 8

a Free energy profile for rotation of a phenylene ring in MOF-5 as a function of the two dihedral angle collective variables \({\phi }_{1}\) and \({\phi }_{2}\). The free energy minimum is shown in blue, and the barriers is shown in orange. b Schematic showing the collective variables, \({\phi }_{1}={\phi }_{{O}_{2a}{X}_{a}{YZ}}\) and \({\phi }_{2}{=\phi }_{{O}_{2b}{X}_{b}{YZ}}\). c Free energy for the phenylene ring rotation as a function of one of the collective variables at different temperatures. A rotational barrier of 0.46 eV is observed for rotation of a phenylene ring in MOF-5.

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