Argonne, IL

Popular tools and database (by COMPTECH)

JCPDS database - Ruby pressure calculator - Diamond anvil Raman pressure calculator

Pressure determination

X-Ray Diffraction

Powder XRD Data Analysis

  • Dioptas, python based XRD data analysis and visualization, especially good for synchrotron experiments with large data sets.(by Clemens Prescher Email ) REF
  • FIT2D, a general purpose and specialist 1 and 2 dimensional data analysis program. (by Andy Hammersley @ESRF Email) REF
  • GSAS-II, Open source Python project that addresses powder/single-crystal diffraction with x-ray/neutron probe. (development @APS Mailing list Post message)
  • Fullprof, alternative to GSAS. (by Juan Rodriguez-Carvajal Email) REF
  • GSE_shell, is a GUI (Graphical User Interface) driven program developed at GeoSoilEnviro CARS to help researchers collecting x-ray diffraction data at the synchrotron in quick preliminary evaluation and simple analysis of their experimental results. (by Przemek Dera Email)
  • PeakPro/PeakFt Peak fitting (symmetric and asymmetric Pseudo-Voigt profile shape) and identification using powder diffraction data. They use jcpds files as input, are very good for large synchrotron data sets. Peak positions at high P T conditions can be calculated according to equation of state. (by Dan Shim Email)
  • Maud, Materials Analysis Using Diffraction. It is a general diffraction/reflectivity analysis program mainly based on the Rietveld method, but not limited to, good for analysis on deformed texture/stress.(by Luca Lutterotti Email)
  • PowderCell(V2.3), for powder diffraction, great for group-subgroup relation analysis. (by Werner Kraus Email-1 Gert Nolze Email-2) V2.0
  • BEARTEX, the Berkeley Texture Package, provides a set of over 35 programs running under Windows environment to analyze preferred orientation in polycrystalline materials. (by Hans-Rudolf Wenk Email) REF
  • HPDiff, simulates composite diffraction patterns of materials under high pressure.(by Sebastien Merkel Email )
  • Jpowder, Lightweight Java-based program for the display and examination of powder diffraction data. (by Anders Markvardsen Email) REF
  • CrystalCracker, provide various manual techniques for solving powder diffraction patterns.(by Kurt Leinenweber Email)
  • FitEoS, can be used to fit compression data with various equation of states. (by Lili Gao Email)

Single-crystal XRD Data Analysis

  • GSE_ADA/RSV, single crystal x-ray diffraction package. (by Przemek Dera Email) REF
  • WinGX, shell for single crystal crystallographic analysis. (by Louis Farrugia Email) REF
  • Fable, multigrain single-crystal analysis (Discussion)
  • XDS, single-crystal monochromatic diffraction data recorded by the rotation method.(by Wolfgang Kabsch Email)

Structure Solution Refinement and Visualization

  • VESTA, structure visualization and electron density modeling. (by Koichi Momma Email) VENUS
  • XtalDraw, interactive Windows-based software that draws crystal and molecular structures as ball and stick, polyhedral, and thermal ellipsoid representations.(by Bob Downs Email) REF
  • University of Bari crystallographic software, structure solution and refinement for powder and single crystal. (Email)
  • ShelX, crystal structure refinement.(by George M. Sheldrick Email) REF
  • Fox, structure solution from powder diffraction.(by Vincent Favre-Nicolin Email) REF
  • DiffPy, great Python software for pair distribution function analysis.(by Pavol Juhás@BNL Email) REF
  • Rietan2000, pattern fitting and Rietveld refinement.(by Izumi Fujio Email) REF

Visible light and x-ray Spectroscopy

  • MossA, energy domain synchrotron and conventional Moessbauer Analysis.(by Clemens Prescher Email) REF
  • PHOENIX, a scientific application to manipulate experimental data obtained using the nuclear resonant inelastic x-ray scattering technique. (by Wolfgang Sturhahn Email)
  • CONUSS, a scientific application to calculate nuclear resonant scattering spectra and fit relevant parameters to experimental data obtained using synchrotron Mössbauer spectroscopy, conventional Mössbauer spectroscopy, nuclear forward scattering, nuclear Bragg/Laue scattering, and grazing incidence nuclear resonant scattering. (by Wolfgang Sturhahn Email)
  • CrystalSleuth, analysis and manipulation of both Raman and powder diffraction data sets. (by Bob Downs Email) REF

Theoretical callculation of mineral structures and properties at extreme conditions

  • Virtual Laboratory for Earth and Planetary Materials, Computational determination of geophysically important materials properties at extreme conditions.(by Renata M.M. Wentzcovitch Email)
  • USPEX, crystal structure prediction at arbitrary P-T conditions, given just the chemical composition of the material.(by Artem R. Oganov Email) REF
  • Quantum Espresso, (also known as PWSCF), open-source electron structure calculation suite from first principles baed on density functional theory, plane wave basis set and pseudopotentials.(Mainling List Post Message)
  • PHON, software for phonon calculation.(by Dario Alfè Email)
  • ISODISTORT, a tool for exploring the structural distortion modes of crystalline materials.(by Harold T. Stokes. Branton J. Campbell, and Dorian M. Hatch Email REF)

Multi-purpose software

  • MINUTI, calculation and fitting of experimental p-V-T data to a thermal and/or spin equation of state; calculation of sound velocities including spatial averages from elastic constants; calculation and fitting of melting spectra from nuclear resonant forward scattering. (by Wolfgang Sturhahn Email)
  • A set of Ross Angel's software, e.g. EOSfit etc.
  • ATREX,integrated open source data analysis software for mineral and environmental sciences, project still under development.


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