Monitoring the role of site chemistry on the formation energy of perovskites <i>via</i> deep learning analysis of Hirshfeld surfaces
Logan Williams, Arpan Mukherjee, Aparajita Dasgupta, Krishna Rajan
Abstract
Machine learning based on atomic Hirshfeld surfaces shows promise for material property prediction of diverse crystal systems.
Topics & Concepts
Materials scienceProperty (philosophy)Crystal structureCrystal (programming language)NanotechnologyCrystallographyChemical physicsAtomic force microscopyEngineering physicsChemistryComputer sciencePhysicsEpistemologyProgramming languagePhilosophyMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesPerovskite Materials and Applications