XRD Software

Visualization

VESTA      Particularly useful for inorganic materials, density maps, vectorial representations

Mercury    Useful for crystal drawings of organic and metalorganic crystal structures, visualization of voids, surfaces… ETH-license available, also for CSD (contact us).

Databases

CSD       Database for organic (and metal-organic) compounds. CSD license (including all tools, such as Mercury) for EPF-users. Access is given through IP-recognition, if you are not located at the EPF you need to connect through vpn. (to obtain license contact us)

ICDD (PDF)     PDF-4+ for inorganic materials. License located locally on PC’s at EPFL VS in the diffraction lab. Links into EVA for search and match.

ICSD     Database for inorganic compounds. Access granted to EPF-members, if you are not located at the EPF, establish vpn connection first.

COD     Crystallography open database, free. Can be linked into EVA for search and match, how to is explained in the wiki.

Single Crystal Diffraction

Data Reduction

CrysAlis (Rigaku)     Data reduction on Lausanne diffractometers, freeware obtainable upon registration. Download through through the user forum www.rigakuxrayforum.com, which is very worthwhile taking a look at.

APEX3 (Bruker)     Data reduction on Sion diffractometers, available through Gaspar login on our server.

Data Treatment

SHELX     Popular program suite (freeware) for analysis of small molecule as well as macromolecular structures. Can be run stand alone or (more comfortable) called through GUIs such as WinGX or Olex2 (see below).

Olex2     Very simple to use and intuitive interface to the ShelX suite, also links to Platon, Superflip and others. Available for free.

ShelXle     Another enjoyable and intuitive interface to the ShelX suite, along with a useful editor that recognizes ShelX input file language. Available for free.

JANA     Great software for more sophisticated cases such as modulated or incommensurate structures, analysis of diffuse diffuse scatering, detailed application of charge flipping (also for powders).

Powder Diffraction

PowDLL    Conversion of powder diffraction raw data formats capable of handling most common file formats.

FOX     Intuitive freeware to apply direct space methods to structure solution from powder diffraction.

Topas     Full Rietveld refinement either through GUI or more powerful input through Topas macro language. Simulated annealing is also available for structure solution. Available for EPFL users through Gaspar login on our server. Site license, VPN and CodeMeter required. Schools are offered on a yearly basis.

FullProf     Full Rietveld refinement, freeware. Magnetic refinements can be performed from neutron data, structure solution available for atomic and magnetic structures through simulated annealing. Schools are offered on a yearly basis.

GSAS     GSAS suite for Rietveld refinement, utilities similar to FullProf, freeware.

EXPO     Structure solution from powders in both direct and reciprocal space (using direct methods).

PDFgui     Total scattering software. GUI for the PDFfit2 refinement program, atomic pair distribution function analysis incuding data reduction and data modeling, for X-ray and neutron data.

Superflip     Charge-flipping for structure solution, stand alone script.

EVA     Basic Bruker data visualization and manipulation software, includes search and match procedure, available to EPFL users from our server.

     CCP14 (Collaborative Computation Project Number 14). Repository of freely available software for single crystal and powder diffraction.