Performance of GFN1-xTB for periodic optimization of metal organic frameworks
Maryam Nurhuda, Carole C. Perry, Matthew A. Addicoat
Abstract
We benchmark GFB-xTB for periodic geometry optimisations of CoRE-MOF structures and find both local and global geometry well conserved.
Topics & Concepts
Tight bindingDensity functional theoryParameterized complexityMaterials scienceMetalComputational chemistryMetal-organic frameworkComputationChemical physicsChemistryAdsorptionMolecular physicsElectronic structureComputer scienceAlgorithmPhysical chemistryMetallurgyMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials ScienceCrystallography and molecular interactions