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).
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)
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
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.
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).
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.