Actual catalyst surfaces would present various sterically congested situations. However, the template structures assumed donor molecules adsorbed on the MgCl2 surfaces without neighboring adsorbates, possibly leading to the following limitations. First, during the initial structure generation, adjacent donors could experience significant steric interference. This problem was mitigated by adaptively rotating or distorting the template structures. Second, the extent of structural relaxation for donor molecules was limited to the level achievable through geometry optimization, assuming that structures requiring significant relaxation were inherently unstable. Nonetheless, we provide all energetically accessible structures in the Supporting Information, which can be used for a more accurate estimation of steric interference and relaxation using a suitable method.