Crystal structure prediction lattice energy minimization

Figure 2.3 Overlay of the X-ray determined crystal structure (black) [23] of oxazolidlne-2,5-dione (CSD refcode OXAZDO) and the lowest energy predicted crystal structure after lattice energy minimization using an atomic multipole-based model potential (grey)...

Day GM, Chisholm J, Shan N, Motherwell WDS, and Jones W. An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures. Cryst Growth Des 200, 4 1327-1340. 

For all molecules, the reliability of the relative lattice energies for different hypothetical crystal structures depends on the accuracy of the intermolecular potential, and this is the key factor in the generation of the energetically feasible crystal structures. The range of molecules with crystal structures that can be predicted by lattice energy minimization is therefore limited to the ones for which a suf-ficient -reliable potential is available. This is dependent... 

Figure 2.1 Schematic representation of the lattice energy minimization approach to crystal structure prediction...

A principal assumption of CSP by lattice energy minimization is that the observed crystal structure (or structures, where polymorphism occurs) corresponds to the lowest energy possible crystal packings of the molecule in question. Thus, the quahty of the model used to evaluate the energies of predicted crystal structures is key to the... 

The main alternative approach to force field methods that has emerged in the past few years is the application of solid-state (periodic) DFT calculations for the lattice energy minimization and energetic evaluation of predicted crystal structures. The main weakness of DFT is its failure to account for the attractive dispersion interactions between... 

The most commonly adopted approach to predicting a molecule s likely crystal structures is global lattice energy minimization. An outline of the approach is summarized in Figure 1. The process can be broken down into three main steps calculation of molecular structures for... 

Figure 1 Summary of the global lattice energy minimization approach to crystal structure prediction, (Produced using data from Ref. 5. American Chemical Society, 2010.)...

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