Resources

List of single crystal diffraction software tools including external applications.

Data reduction

Tools used for single crystal diffraction data.

• Mantid Project

• Mantid Algorithm Index

Structure databases

Online database of structures.

• Inorganic Crystal Structure Database (ICSD)

• Cambridge Structural Database (CSD)

• Crystallography Open Database (COD)

• International Center for Diffraction Data (ICDD)

• RCSB Protein Data Bank (PDB)

• Worldwide Protein Data Bank (wwPDB)

• Mineralogy Database

• American Mineralogist Crystal Structure Database

• Mindat

Web applications

Freely available online crystallography tools and databases.

• Bilbao Crystallographic Server: Online crystallographic database and programs for structural and mathematical crystallography, solid state physics, and structural chemistry

• ISODISORT: A user-friendly internet-based tool for exploring the structural distortion modes of crystalline materials induced by irreducible representations of the parent space-group symmetry

• SARAh: Simulated annealing and representation analysis of magnetic structures

• Neutron Scattering Lengths and Cross Sections (nist.gov): Calculates neutron activation, absorption, and scattering for samples

• Neutron Activation and Scattering Calculator (nist.gov): Thermal neutron cross sections

Structure refinement

Tools for refining structures.

Macromolecular

• CCP4: Software for Macromolecular X-Ray Crystallography

• Phenix: A comprehensive software package for macromolecular structure determination using crystallographic (X-ray, neutron and electron) and electron cryo-microscopy data

• cctbx: An open-source library of reusable software components for macromolecular structure determination

Nuclear and magnetic

• SHELX: A set of programs for the determination of small and macromolecular crystal structures by single crystal X-ray and neutron diffraction

• ShelXle: A graphical user interface for SHELXL

• Olex²: A program containing everything to solve, refine, and finish small-molecule crystal structures

• JANA: A crys­tal­lo­graph­ic pro­gram fo­cused to so­lu­tion, re­fine­ment and in­ter­pre­ta­tion of dif­fi­cult, es­pe­cial­ly mod­u­lat­ed struc­tures

• GSAS/EXPGUI: A software package to fit structural models to x-ray and neutron diffraction data.

• GSAS II: A unique and comprehensive open source Python project for determination of crystal structures and diffraction-based materials characterization for crystalline solids on all scales, from perovskites through proteins, using both powder and single-crystal diffraction and with both x-ray and neutron probes

• FullProf: A set of crystallographic programs mainly developed for Rietveld analysis or X-ray powder diffraction data collected at constant or variable step in scattering angle

• CCP14: A collection of software for single crystal and powder diffraction

• VESTA: A 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies.

Diffuse scattering analysis

Software for disordered crystalline materials.

• 3D-ΔPDF : Calculates the 3D-ΔPDF from a Mantid HKL workspace

• NexPy: A Python GUI to analyze NeXus data

• DISCUS: Diffuse scattering and defect structure simulation and refinement

• YELL: A program for analyzing diffuse scattering from single crystals using 3D-∆PDF method

• Scatty: A program for ultrafast calculation of diffuse-scattering patterns from atomistic models

• Spinteract: A program for refinement of magnetic interaction parameters to magnetic diffuse scattering data collected on powder and single-crystal samples.

• Spinvert: A program for refinement of for refinement of atomistic models to powder magnetic diffuse scattering data for frustrated magnets, spin glasses, and other magnetically disordered materials

• RMCProfile: Reverse Monte Carlo for crystalline and disordered materials

• rmc-discord: Atomistic reverse Monte Carlo (RMC) refinement program for the analysis of diffuse scattering from disordered single crystals