Crystallography

Commercial Software

Cerius²: QSPR, QSAR, visualization, structure refinement, MOPAC, LigandFit, IR/Raman prediction, ...

CrystalMaker : crystal and molecular structures visualization software

Xtal: conversion of raw diffraction intensities into structure factors, to the solution, refinement and publication of crystal structures

Shareware/Freeware

Convert: Mass Powder XRD data interconversion and user-friendly unit-cell refinement

CROMER: calculate the values of f' f" and photon interaction cross sections

Crystals: single crystal stucture refinement and determination, includes SIR, SHELXS and CAMERON

DIRDIF: crystal structure solution package

IUCr VALIDATE: validate a CIF against the test criteria used by the IUCr

Koalariet Rietveld: Rietfeld program using peak fitting algorithms

LHPM/Rietica: Rietveld Refinement Software

Ortep III: display of thermal ellipsoids, generates POV Ray scenes, ...

ORTEX: Ortex, Difabs, Absen, Draw, Modified Shelx 86, Shelx93 and Shelx97 , ...

SHELX97: crystal structure determination from single-crystal diffraction data

Space Group Explorer

STRUPLO: produce polyhedral plots of Inorganic crystal structures

PLATON: standard geometrical calculations (i.e. bonds, angles, torsions, planes, rings, inter-molecular contacts (H-Bond analysis), Coordination etc), tests (i.e. for missing symmetry, voids in the lattice etc.), utilities (cell transformation, SHELXL input etc.),...

THMA14c: Thermal Motion Analysis program

WinGX: solving, refining and analysing single crystal X-ray diffraction data for small molecules

XFit: X-ray Line Profile Fitting Program

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