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When solving crystal structures from powder diffraction data using direct space methods, all available information (i.e., molecular structure and space group symmetry) is used to limit the number of degrees of freedom. When the quantity of information available from a powder diffraction diagram is limited (due to, e.g., broad peaks, preferred orientation, positions of weak scatters like H atoms...) and/or the number of degrees of freedom is large, it may be necessary to add extra chemical information to the process in order to obtain a solution. This extra chemical information can be introduced by requiring the generated structures to be energetically stable. In this scenario, the potential energy contributes to a combined figure of merit alongside the powder pattern similarity, Rwp. Higher energy structures then have a higher value for the combined figure of merit and are therefore penalized during the optimization process.

Close contact penalty functions in direct space methods and energetic considerations in structure refinement