| Xtal A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, inclu | |
| XPowder A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform. | |
| XAct An application that can be used to construct, maintain, and record the results of many crystallisation experiments. | |
| WinGX System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publicly-available crystallographic programs. Interfaces to other popular pr | |
| Uppsala Software Factory Software for macromolecular crystallography and structural biology. Many of these programs collaborate with 'O' (see there). | |
| UMWEG and PSILAM Programs for calculation and graphical representation of multiple diffraction patterns. | |
| TOPXD Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism. | |
| TOPOS A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases. | |
| The Richardsons' 3D Protein Structure Laboratory and Kinemage Homepage Software and methods source for molecular model visualization (Mage, JavaMage, Prekin); model validation via all-atom contact analysis (Probe, Reduce, MolProbity) and utility (Kincontour, Dang, Cluster, Bndlst, Atvol). Amino acid rotamers database for mod | |
| SPEC / Certified Scientific Software A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories. | |
| SnB A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data. | |
| SNAP Software Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the results of database searches using the CSD. | |
| SIR97 Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data. Unix and Windows platform. | |
| Sir2004 Program for automatic solution of crystal structures by direct and Patterson methods. It can be used both for resolution and refinement of small/medium size crystal structures and for macromolecules. For Windows, Linux, and Unix platforms. | |
| SINCRIS Database of software for crystallography. | |
| SHELX-97 Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. | |
| SHARP A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms. | |
| ScanOrient Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform. | |
| RPluto An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms. | |
| RAD, FIT, PEDX, IFO RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX - program for radial-distribution-function analysis of e | |
