Same or different – that is the question: identification of crystal forms from crystal structure data
Pietro Sacchi, Matteo Lusi, Aurora J. Cruz‐Cabeza, Elisa Nauha, Joel Bernstein
Abstract
An analysis of the CSD with structural comparison tools shows that differentiating between polymorphism and redeterminations is not always straight forward and requires of complementary tools at the hands of an expert practitioner.
Topics & Concepts
Identification (biology)Polymorphism (computer science)Crystal structureComputer scienceCrystal (programming language)CrystallographyData miningChemistryBiologyProgramming languageGenotypeBotanyGeneBiochemistryCrystallization and Solubility StudiesCrystallography and molecular interactionsX-ray Diffraction in Crystallography