Periodic density-functional theory (DFT) plus dispersion correction (pDFT+D) calculations can be used to correctly identify the experimental polymorph from a list of polymorphs by some crystal structure prediction (CSP) method. However, such calculations can be performed only for a few hundred polymorphs due to high costs. An alternative approach is to use an initio force fields (aiFF). The development of such aiFFs is relatively inexpensive with the use of symmetry-adapted perturbation theory (SAPT2020) and the autoPES method of fitting force fields. Such aiFFs can be iteratively improved using a method which we call the clusters cut from crystals (CCfC) approach which compares the cluster energies computed from aiFF with those computed replacing nearest-neighbour energies with ab initio SAPT energies. We have shown that the rank of the experimental crystal can be significantly improved using CCfC approach.

Improving the crystal structure predictions using cluster cut from crystal approach

ACS Spring Meeting 2021

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