Reducing overprediction of molecular crystal structures via threshold clustering
Patrick W. V. Butler, Graeme M. Day
Abstract
Crystal structure prediction is becoming an increasingly valuable tool for assessing polymorphism of crystalline molecular compounds, yet invariably, it overpredicts the number of polymorphs. One of the causes for this overprediction is in neglecting the coalescence of potential energy minima, separated by relatively small energy barriers, into a single basin at finite temperature. Considering this, we demonstrate a method underpinned by the threshold algorithm for clustering potential energy minima into basins, thereby identifying kinetically stable polymorphs and reducing overprediction.
Topics & Concepts
Maxima and minimaCoalescence (physics)Cluster analysisCrystal (programming language)Energy (signal processing)Crystal structure predictionStatistical physicsMaterials scienceChemical physicsCrystal structureChemistryPhysicsCrystallographyComputer scienceMathematicsStatisticsMathematical analysisProgramming languageAstrobiologyCrystallography and molecular interactionsComputational Drug Discovery MethodsMachine Learning in Materials Science