Apples to apples comparison of standardized to unstandardized principal component analysis of methods that assign partial atomic charges in molecules
Thomas A. Manz
Abstract
computed atomic charges. The dataset contained ∼2000 molecules having a total of 29 907 atoms in materials. The following five methods (listed here in alphabetical order) showed the greatest correlation to the first principal component in standardized and unstandardized PCA: DDEC6, Hirshfeld-I, ISA, MBIS, and MBSBickelhaupt (note: MBSBickelhaupt does not appear in the 19 methods dataset). For standardized PCA, the DDEC6 method ranked first followed closely by MBIS. For unstandardized PCA, Hirshfeld-I (19 methods) or MBSBickelhaupt (25 methods) ranked first followed by DDEC6 in second place (both 19 and 25 methods).
Topics & Concepts
Principal component analysisChemistryMoleculeComponent (thermodynamics)Partial chargePhysicsThermodynamicsStatisticsMathematicsOrganic chemistryChemical Thermodynamics and Molecular StructureCrystallography and molecular interactionsComputational Drug Discovery Methods