Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor
Imanuel Bier, Dana O’Connor, Yun-Ting Hsieh, Wen Wen, Anna M. Hiszpanski, T. Yong-Jin Han, Noa Marom
Abstract
A molecular crystal structure prediction workflow, based on the random structure generator, Genarris, and the genetic algorithm (GA), GAtor, is successfully applied to two energetic materials and a chiral arene.
Topics & Concepts
Crystal (programming language)Materials scienceCrystallographyCrystal structureEnergetic materialCrystal structure predictionChemistryComputer scienceOrganic chemistryExplosive materialProgramming languageCrystallography and molecular interactionsEnergetic Materials and CombustionCrystallization and Solubility Studies