(b) Parametrization of a new template. When no template is found in the library, metallicious performs parametrization using the following steps (Figure ): (b.i) Extraction of a new template: To extract the new template, metallicious iterates through metal atoms in the input file. It selects atoms that are either (a) within a distance of 3 bonds from the metal or (b) part of a connected aromatic group(s) coordinated with the metal. The selected atoms from both categories are combined to form the template's backbone. Atoms that are not part of the template's backbone but directly connected to it by one bond distance are added to the structure, resulting in the template, which is the main structure for parametrization using the template library. Hydrogen atoms are added to atoms with unfulfilled valance, saturate the template needed for QM calculations (saturate template).