MaXrd: Mathematica X-ray diffraction package
Database and utilities related to crystallography and X-ray scattering.
Stian Penev Ramsnes ▪ Helge Bøvik Larsen ▪ Gunnar Thorkildsen — University of Stavanger ▪ 2020 — stian.p.ramsnes@uis.no — version 2.4.0
Crystallographic core
$CrystalData ▪ $LaueClasses ▪ $PointGroups ▪ $SpaceGroups ▪ $TransformationMatrices
Crystal simulation tools
ConstructDomains ▪ CrystalPlot ▪ DistortStructure ▪ DomainPlot ▪ EmbedStructure ▪ ExpandCrystal ▪ ExportCrystalData ▪ ImportCrystalData ▪ SimulateDiffractionPattern ▪ SynthesiseStructure
Extracting data
GetAtomicScatteringFactors ▪ GetCrystalMetric ▪ GetElements ▪ GetLatticeParameters ▪ GetLaueClass ▪ GetScatteringCrossSections ▪ GetSymmetryData ▪ GetSymmetryOperations
Calculations
AttenuationCoefficient ▪ BraggAngle ▪ CrystalDensity ▪ CrystalFormulaUnits ▪ EquivalentIsotropicADP ▪ InterplanarSpacing ▪ StructureFactor
ReciprocalSpaceSimulation ▪ StructureFactorTable
Symmetry-related operations
MergeSymmetryEquivalentReflections ▪ ReflectionList ▪ SymmetryEquivalentPositions ▪ SymmetryEquivalentReflections ▪ SymmetryEquivalentReflectionsQ ▪ SystematicAbsentQ ▪ ToStandardSetting ▪ UnitCellTransformation
Dynamical diffraction theory
DarwinWidth ▪ ExtinctionLength
Developer tools and formatting
$GroupSymbolRedirect ▪ $PeriodicTable ▪ $MaXrdChangelog ▪ $MaXrdFunctions ▪ $MaXrdPath ▪ $MaXrdVersion
