Applying electrostatic potential and Fukui functions on the molecular surface to predict the crystal structure of this molecule. This prediction has three steps, so run the scripts in this order: ZZZSTR1, ZZZSTR2, CrystalStr for electrostatic potential prediction. (And can't quite remember the order for Fukui functions and they are in another branch). Results are not very good. And this is especially for P212121 crystals.
bfinj / crystal-structure-prediction Goto Github PK
View Code? Open in Web Editor NEWApplying Fukui functions on the molecular surface to predict the crystal structure of this molecule