ChemRxiv preprint, 2026
Predicting molecular crystal growth
Automated surface terminations, interchangeable interaction energy models and finite particles in the CrystalClear protocol
1Curtin University2The University of Manchester3Crystogen
Abstract
The incorporation of crystal growth processes extends the utility of predictive techniques beyond simply crystal geometry and a thermodynamic ranking with the ultimate goal being actionable information to target specific crystallisation. Pairwise model interaction energies with implicit solvation have been previously demonstrated in the CrystalClear protocol to provide a computationally efficient route to incorporate such processes, though some limitations restricted its use.
The results below come from occ cg running in this tab (WebAssembly), with GFN2-xTB and SMD solvation. The pair energies are computed once per structure, so each extra solvent takes a second or so. To use your own structure, drop a CIF onto this panel.
occ cg paracetamol.cif -m gfn2 -s water --surface-d-min 3 --morphologyshowing precomputed results