Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
Atreyee Banerjee, Dipti Jasrasaria, Samuel P. Niblett, David J. Wales
Abstract
experimental knowledge of cell parameters or symmetry.
Topics & Concepts
Crystal (programming language)Crystal structureAnisotropyBenzeneCrystal structure predictionMoleculeA priori and a posterioriMaterials scienceChemical physicsSymmetry (geometry)CrystallographyComputer scienceBiological systemStatistical physicsChemistryPhysicsMathematicsGeometryOpticsOrganic chemistryProgramming languagePhilosophyEpistemologyBiologyMachine Learning in Materials ScienceCrystallography and molecular interactionsCrystallization and Solubility Studies