Diamond 是 Windows平台上用來觀察和繪製晶體結構的軟體，能處理的資料容量高、功能多（從開始的分子產生到複雜的無機結構）。Diamond 是分子、固體化學、表面和材料學家不可或缺的工具。
|New Features||Enhanced Functions|
|◆||The new POV-Ray interface lets you prepare photorealistic graphics containing sky spheres, multip lelight sources, textures and shadows.||◆||Structures with no cell and symmetry given are
now supported directly. These can be converted into crystal structures and vice versa.
|◆||Best or hkl planes and lines are available for both display and evaluation of geometric information like distances or angles between planes, lines and points.||◆||Additional molecular file formats and an optional data import assistant to confirm the (automatically detected) file format.|
|◆||Vectors can be assigned to atoms e.g. to indicate a magnetic moment.||◆||The models ball-and-stick, wire, space-filling, and ellipsoid can now be assigned to individual atoms or groups of atoms rather than defined globally, which allows to mix different models within one structure picture.|
|◆||Video sequences can be recorded to create e.g. AVI files.|
|◆||An optional assistant helps you to create a (new) structure picture. A variant of this assistant, the Auto-Builder, can create pictures automatically or according to a user-defined strategy. This is helpful when you frequently change the structural parameters or browse through data sets from crystal structure databases.||◆||ORTEP-like styles, such as open octants, are not more limited to flat mode but also available in rendering mode.|
|◆||Improved layout mode for printout pages, new layout format for fixed-sized bitmaps. Improved automatic adjustment and placement of objects in the window or on the page, rsp.|
|◆||A Diamond 3 document may contain multiple structural parameter sets and multiple pictures for every structure in a document. You can copy or shift structures or pictures between different documents.
(Diamond 2 format is of course automatically supported during opening or saving of DSF files.)
|◆||Distances and angles table now provide histograms and statistics.|
|◆||The Object Info window has been enhanced to a new Property window and shows information in
context with the current situation, e.g. properties of the selected atom, distances and angles between the selected atoms, and many more.
|◆||Pictures associated to a structure or all pictures of a document can now be surveyed in thumbnail view.||◆||Walk-through mode and several more enhancements
for movements. New spin option to accelerate motion in tracking mode.
(automatic or manual)
- MS Windows 98, ME, 2000, XP, Vista (NT 4 on request)
- Microsoft Internet Explorer 5.01 (or higher)
- 64 MB of RAM (or more)
- 100 megabytes of free disc space (or more)
- Graphics resolution: 1024 x 768, high color
ENDEAVOUR is a powerful software for crystal structure solution, both from powder as well as single crystal diffraction data. Based on more than ten years of experience, the software is capable of solving many small to medium sized structures more or less on its own. The innovative concept combined with the elaborate user interface makes solution of crystal structures an almost routine process, especially for inorganic but also for many organic compounds. Even unexperienced users can prepare and perform the structure solution calculation in a few steps:
Simply follow the integrated "wizard" to enter the required data (unit cell parameters, chemical composition, diffraction data), and let Endeavour do the rest. The structure solution is performed using a special variant of the "direct-space" approach, namely a combined global optimization of the difference between calculated and observed diffraction data and of the potential energy of the system. Due to the additional usage of the potential energy, the method is much less sensitive to low-quality diffraction data than e.g. direct methods.
- Structure solution from X-ray laboratory, synchroton, neutron or electron diffraction data
- Required input: unit cell parameters, chemical composition / molecule structure, diffraction data
- Powder diffraction data (integrated intensities at Bragg angles 2theta) or single crystal diffraction data (I(hkl), |F(hkl)| or F2(hkl)) can be used
- "Wizard" for the easy preparation of the input data
- Automatic adjustment of calculation parameters
- Automatic space group determination from resulting structure
- Viewing of the intermediate steps of the structure solution process: structure picture, progress (%finished), R-Factor, etc.
- Support for structures with single atoms on special positions as well as for molecular structures (incl. rotatable bonds)
- Automatic variation of special positions for single atoms during structure solution calculations in space groups higher than P1
- Structure solution/prediction either by energy minimization or from diffraction data alone is possible
- PC with Windows 98, ME, 2000, XP, Vista (NT 4.0 SP6 on request)
- Microsoft Internet Explorer 5.01 or higher
- 64 MB of RAM
- 100 MB of free disk space
- Graphics resolution of 1024 x 768 with 32,768 colors (”High Color”)
- Supported diffraction data file formats: Stoe (*.pks), Philips/PANalytical (*.idf, .udi), I(hkl), F2(hkl) or |F(hkl)| list (*.hkl), peak list (2 columns: 2theta/d intensity; *.dif)
Match! is an easy-to-use software for phase identification from powder diffraction data. It compares the diffraction pattern of your sample to a database containing reference patterns, in order to identify the phases that are present. Additional knowledge about the sample like known phases, elements or density can be applied easily. In addition to this qualitative analysis, a quantitative analysis (using Rietveld refinement) can be performed as well.
As reference database, you can apply the included free-of-charge COD database and/or any ICDD PDF product, use your valid ICSD/Retrieve (-2002) license, and/or create a user database based on your own diffraction patterns or crystal structure data. You can easily setup and run Rietveld refinements from within Match!, with the actual calculations being performed automatically, using the well-known program FullProf (by J. Rodriguez-Carvajal) in the background. Match! provides a gentle introduction into Rietveld refinement, from fully automati operation to the “Expert” mode.
Another major improvement is the ability to display multiple experimental patterns on top of each other. Match! runs on Windows, Mac OS X and Linux.
- Fast multiple phase identification from powder diffraction data
- Runs on Windows, Mac OS X and Linux
- Use free-of-charge reference patterns calculated from the COD (incl. I/Ic), any ICDD PDF database, your valid licence for ICSD/Retrieve (released 1993-2002) and/or your own diffraction or crystal structure data in phase identification
- Perform Rietveld refinement calculations, e.g. for quantitative analysis, using the well-known FullProf in the background
- Instant usage of additional information (known phases, elements, density, color etc.) using perpetual restrainting
- Automatic residual searching with respect to identified phases
- Automatic raw data processing including peak searching, profile fitting and 2theta error correction
- Comfortable background definition/modification using the mouse
- Convenient editing of peaks (add/shift/delete/fit) using the mouse
- Improved zooming and tracking using mouse or dialog
- Display several piled experimental patterns e.g. for comparison
- Semi-quantitative analysis (Reference Intensity Ratio method)
- Large variety of supported diffraction data file formats
- Multiple step undo/redo
- Windows XP, Vista, Windows 7 or 8; Mac OS X 10.5.8 “Leopard” or higher; Linux (Intel 32-bit), e.g. openSUSE, Ubuntu, Fedora
- 1 GB of RAM
- 500 MB of free disc space
- Supported diffraction data file formats (automatic recognition): Bruker/Siemens, DBWS, G670, Inel, GNR (formerly Ital Structures), Jade/MDI/ SCINTAG, JEOL Export, PANalytical/Philips, Rigaku, SCINTAG, Shimadzu, various text files (profile or peak list data), Siemens, Sietronics, Stoe
Pearson's Crystal Data is a crystallographic database published by ASM International. It contains crystal structures of a large variety of inorganic materials and compounds, edited by P. Villars and K. Cenzual.
The new version contains 242,665 entries, describing about 141,600 different chemical formulas. Besides this, the database provides roughly 16,000 experimental and about 220,000 calculated diffraction patterns. It achieves a nearly complete coverage of the ICSD.
The current release 2013/14 contains 242,665 entries, describing about 141,600 different chemical formulas. Besides this, the database provides roughly 16,000 experimental and about 220,000 calculated diffraction patterns(interplanar spacings, intensities, Miller indices). It achieves a nearly complete coverage of the ICSD.
The database comes with an innovative retrieval software developed by Crystal Impact. It offers a large variety of elaborate new features which makes retrieval of the desired information extremely easy.
- Comprehensive world literature coverage, data from over 79,400 original publications (nearly full overlap with ICSD entries)
- Data were checked using an elaborate software package
- Phase information available due to distinct phases concept; the prototype entry is selected by editors for each individual entry
Ｖphase defined by crystal structure (prototype) and chemical
Ｖeach phase has a unique formula ("phase formula")
- Fully standardized and comparable crystal structure data
- Both published and standardized crystallographic data are present, with assigned atomic coordinates if a prototype could be assigned but atom coordinates were not determined
- Pearson Symbol, Prototype, Wyckoff Sequence-classifications
- Inclusion of derived data: interatomic distance, coordination number, atomic environment
- Atomic environment type (coordination polyhedron) specified for each atom of the parameter list of each prototype structure
- More than twice as many fields per entry than ICSD entries
- Includes published powder patterns as well as on the fly computed powder patterns
- Over 32,000 figure descriptions for cell parameters as a function of temperature, pressure or concentration
- General and editor’s remarks, information about preparation and experimental details
- 10,000 corrections of chemical formulas, cell parameters, symmetry or atom coordinates, applied and reported in errata
- Each entry contains links to external data sources
ＶPhase diagram (through Phase Diagrams Online)
ＶOriginal publication (through crossref.org)
- Excellent coverage of alloys and intermetallics as a consequence of its origin (Pearson's Handbook of Crystallographic Data for Intermetallic Phases)
- Perpetual restrainting: Always see your entered restraints and the number of matching entries for each single criterion
- List selection boxes: View and select all available values for a database field (selection criterion) using the mouse
- Two alternative dialogs for the input of the selection criteria (quick and exhaustive)
- Visualization (3D-pictures) of crystal structures
- Elaborate data views at different "levels"
ＶEntry report (answer set level)
ＶSystem matrix (chemical system level)
ＶPhases list (phase level)
ＶEntry data (entry level)
＊3D structure picture
＊powder diffraction pattern (published and calculated)
＊Distances/angles table with 3D-view of coordination polyhedra
- Radii/volumes diagram for comparison of similar crystal structures
- Elaborate data selection beyond normal selection criteria dialogs
ＶSearch for entries with same prototype
ＶLogical combination of arbitrary answer sets
ＶCreate answer set from sel. entries, phases or chemical syst.
ＶCut/copy/paste of selected entries
- Compilation of phase data sheet from user-selected entries
- Printing and exporting of all kinds of information and views
- Export of crystal structure data to CIF or Diamond directly
- Links to external data sources from the database entries
- Microsoft Windows 98, ME, 2000, XP, Vista, Windows 7 or 8
- Microsoft Internet Explorer 5.01 (or higher)
- 512 MB of RAM (1 GB or more recommended)
- 1.7 GB of free disc space
- Min. graphics resolution 1024x768 with 32,767 colors (“high color”)