Abstract

The computational performance of GFN-xTB, including CPU time for calculations, accuracy, number of atoms and heavy atom root mean square deviation for the structural determination of Metal-Organic Frameworks (MOFs), is compared with DFT and Force Field methods based on the existing literature. Herein, it is highlighted that the computational time of GFN-xTB is less than 102 seconds for a large MOF containing 5000 atoms in a unit cell and the resultant optimized structure is highly accurate with less than 0.05 Å deviation in structural optimization. Moreover, the photovoltaic properties from GFN-xTB are in satisfactory agreement with DFT and experimental results. The overall performance of GFN-xTB with respect to computational costs and accuracy is far better than DFT and Force Field methods, respectively.