De Novo Prediction of Inorganic Structures Developed through Automated Assembly of Secondary Building Units (AASBU Method)

Abstract

How can secondary building units (SBUs) be assembled periodically in three dimensions? An answer is provided by the procedure presented here, in which virtual libraries of inorganic architectures are generated by simulations. The method uses tailored “sticky-atom” potentials, and a simulated annealing–minimization cluster analysis cascade, and yields a library of candidate structures (see example), ranked by cost, and sorted according to their space group, unit cell, and atomic positions.