Diamond 軟體的開發公司 Crystal Impact Gbr，成立於 1997年，其成立的目的是要開發優質的化學軟體；即使不是專家的使用者都能上手。Diamond 主要具有以下功能：晶體結構的求解、視覺化、材料資料庫和材料設計。全球有五十個國家以上的化學家和材料科學家（包含學術界和產業界）都在使用Diamond 來決定、視覺化和了解他們所在研究的化合物。
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。
Automatic and batch structure picture creation
- "Auto Picture Creator" docking pane automatically applies changes in building options, picture design and viewing direction directly to the structure picture.
- Definition and application of "design schemes" (style sheets)
- Enhanced automatic structure picture creation
- "Building schemes" (in Diamond 3 called "Auto-Build") and "Picture Creation Assistant" extended for packing diagram, and contact and H-bond options
- "Grab mode": New mode for more intuitive rotation, shifting or zooming during exploration of a crystal or molecular structure
- Neighbouring preview of atoms and molecules around the atom (bond, molecule) under mouse cursor
- Several options to use the mouse wheel to change properties (enlargement factor, zoom in/out, change atom radii) or to change surroundings (blow up polyhedra, expand molecule cluster, etc.)
- Improved evaluation of bonding spheres (connectivity)
- "Atomic environment" as additional (optional) criterion when filling a coordination sphere or adding coordination polyhedra
- Determination of atom site environments basing upon Dirichlet domains (Voronoi polyhedra)
- Acceleration of structure picture drawing. Anti-aliasing.
- Improved selection of objects from the structure picture (additive/subtractive selection)
- Selection filter for object types to avoid inadvertent matching of wrong objects
- Atom design can be assigned to individual sites (rather than to atom groups only)
Extended functionality for molecules and polymers
- Packing diagram: Several options to create (cell range, sphere, slab, or slice of molecules) and how far to include molecules
- Connectivity dialog: Additional pages to define non-bonding contacts and forimproved handling of H-bonds
- Connection parameters, usually imported from "_geom_bond_xxx", "_geom_contact_xxx", and "_geom_hbond_xxx" loops in CIF
- Improved function to complete molecular fragments. New dialog to generate (symmetry-equivalent) molecules.
- Search for molecules in the neighbourhood of an atom or molecule
- Expand or reduce clusters of molecules
- Grow or cut molecular fragments or polymers step-by-step (that means: sphere by sphere)
- Pump up or shrink multiple coordination spheres around selected atoms (especially for polymers)
New polyhedron functions
- "Atomic environment" as new optional criterion to define the coordination polyhedron's atoms
- Enhanced construction from atoms or bonds
- Combination or splitting of polyhedron faces by clicking
- Copy and paste of polyhedra between atoms of same site
- Creation of Voronoi polyhedra
Searching for structure data
- Access to the crystal structure database COD ("Crystallography Open Database") including (amongst others) AMCSD ("American Mineralogist Crystal Structure Database") as well as CIF files from the IUCr journals.
- Small database of most frequent (inorganic) structure types, e.g. to insert data from or ready-to-use structure pictures from
- Improved searching of Diamond documents and structure files on your hard disk
Improved user interface
- Better integration and correlation of the different views (structure picture, tables, powder pattern, etc.)
- Editing of a structure picture side-by-side with the other pictures' thumbnails in a multiple picture document
- Enhanced possibilities to preview, resize, and arrange structure picture thumbnails
- Color coding of structural parameter sets
- Powder pattern, data sheet (brief or comprehensive), and distances table beneath structure picture graphics with enhanced correlation possibilities (e.g. distances around atoms currently selected in structure pictures)
- Configurable data sheet
- "Atom list": Hierarchical list of atom groups, atom sites, and created atoms of structure picture, e.g. to edit properties and designs or to select from
- New tables for created molecules (or fragments) as well as for bond, H-bond, and contact parameters
- Atomic parameters dialog with report-like representation of atoms (which can be grouped for sites), with items that can be edited directly in the report
- "Recent pictures": Access the latest viewed and/or edited structure pictures - from current as well as earlier Diamond sessions
- "Undo buffer": Undo/Redo can be done now with multiple steps together, assisted by thumbnail pictures of the previous conditions
- Full screen view of structure picture
- Improved recording of structure pictures to create video sequences from
- Animated POV-Ray pictures or video sequences from POV-Ray pictures
- Start page with news channel and thumbnails of recently viewed structure pictures
- User-defined symmetry. Visualization of symmetry elements.
- Bond valences
- Optional calculation of powder pattern using Debye formula basing upon the atoms currently present in the structure picture
To install and run Diamond Version 4.0 or higher, you should have the following system requirements:
- Personal Computer with Microsoft Windows XP, Windows Vista, Windows 7, Windows 8/8.1 or Windows 10 operating system (note: does not run with Windows RT)
- Microsoft Internet Explorer 8 or higher
- Intel or AMD (or compatible) processor with "x86" instruction set
- 1 GB of RAM
- 3.8 GB of free disk space (6 GB during installation procedure, for unpacking of Crystallography Open Database)
- Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color") or higher (1280 x 800 pixels or more recommended)
- DVD-ROM drive (for installation from DVD)
- Microsoft-compatible mouse
Structure Solution from Powder Diffraction
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 the 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 conventional X-ray laboratory diffractometer as well as synchrotron, neutron or electron diffraction data
- Input required:
- unit cell parameters
- diffraction data: either powder diffraction data (integrated intensities at Bragg angles (not profile/step-scan data), imported from Philips, Bruker-AXS, Stoe), or single crystal diffraction data (I(hkl), |F(hkl)| or F2(hkl)), e.g. imported from SHELX-file
- contents of the unit cell (composition or molecular structure plus number of the formula units)
- "Wizard" for the easy preparation of the input data
- Automatic adjustment of all structure solution calculation parameters
- Calculation of profile patterns from experimental and calculated peak lists, instead of just comparing the intensities of correlated peaks. By doing so, the R-factor calculation is much less sensitive to 2theta errors and wrong peak assignments. In earlier versions of Endeavour, this problem frequently lead to wrong R-factor values and could prevent a whole crystal structure from being solved.
- Automatic space group determination from resulting structure
- Optional or automatic check/correction of 2theta errors.
- Automatic checking of peak correlations (optional, active by default).
- Several "advanced settings", e.g. flexible molecules, jump widths, peak triangles, Simulated Annealing parameters etc. - available from the structure solution wizard.
- Crystal structures containing molecules/rigid bodies can now be solved directly in a space group other than P1, even if their atoms must be placed on special positions.
- Viewing of the intermediate steps of the structure solution process: progress (% finished), R-Value and overall cost function, list of correlated calculated and observed peaks, structure picture, and diffraction diagram in user-defined arrangement side-by-side.
- Auto Build function to visualize the crystal structure of each intermediate step, e.g. the unit cell, with or without bonds, with or without polyhedras, molecules, etc.
- Report View displaying the results of Pareto optimization as formatted text, that can be copied to clipboard, saved, or printed.
- Easy editing, calculation, and fitting of potential parameters (simple repulsion, Lennard-Jones).
- Minimum interatomic distances for all element pair combinations (derived from Pearson's Crystal Data) are now implemented (no need for manual adjustment of parameters for the simple repulsion potential anymore)
- Support for molecular as well as for atomic crystal structures. Molecules can be fixed at certain positions and may rotate along a reference atom.
- Symmetry Finder with automatic or interactive transformation to higher space group.
- "Structure Solution" by either energy minimization or diffraction data alone is possible. Manual selection of rotatable bonds within the molecule(s) for variation during structure solution calculation.
- Import of 3-dimensional molecular structures from various file formats including Diamond (*.dsf), Cambridge CSD-FDAT (*.dat, *.fdat, *.csd), MDL Molfile/SDFile (e.g. from ACD ChemSketch) (*.mol, *.mdl, *.sd), Cerius2 CSSR (*.cssr, *.dat), Sybyl MOL/MOL2 (*.mol, *.mol2) and CIF (*.cif) files.
- Molecules can also be sketched and transformed into 3D using ACD ChemSketch Freeware which can be installed from the Endeavour 1.x CD-ROM.
- Personal computer with MS Windows® XP, Vista, Windows 7, Windows 8/8.1 or Windows 10 operating system (does not run on Windows RT or Windows 10 S or Windows 10 in "S mode")
- Microsoft Internet Explorer 5.01 or higher
- 64 MB of RAM
- 100 MB of free disk space
- Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color")
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 which 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. 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 automatic operation to the "Expert" mode. The software runs natively on Windows, macOS and Linux.
- Fast multiple phase identification from powder diffraction data
- Runs on Windows, macOS and Linux
- Use free-of-charge reference patterns calculated from the COD(incl. I/Ic), any ICDD PDF database, and/or your own diffraction or crystal structure data in phase identification
- Quantitative analysis using reference intensity ratio (RIR), Rietveld,degree-of-crystallinity (DOC) and/or internal standard method
- Indexing (using Treor or Dicvol)
- Crystal structure solution (using Endeavour)
- 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, pressure, temperature, color) using perpetual restraining
- Automatic residual searching with respect to identified phases
- Automatic raw data processing
- 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
- Crystallite size estimation based on Scherrer approach
- Windows XP, Vista, Windows 7, Windows 8/8.1 or Windows 10 (32-or 64-bit); macOS 10.10 “Yosemite” or higher; Linux (Intel 64-bit)
- 2 GB of RAM
- 500 MB of free disc space
- Supported diffraction data file formats (automatic recognition): Bruker/Siemens, DBWS, DRON-3, G670, Inel, GNR (formerly Ital Structures), Jade/MDI/SCINTAG, JEOL Export, PANalytical/Philips,Rigaku, SCINTAG, Seifert, Shimadzu, various text files (profile orpeak list data), Siemens, Sietronics, Stoe, TXRD export, XPowder,XRDML
Pearson's Crystal Data
Crystal Structure Database for Inorganic Compounds
Pearson's Crystal Data is a crystallographic database published by ASM International (Materials Park, Ohio, USA), edited by Pierre Villars and Karin Cenzual. It has its roots in the well-known PAULING FILE project and contains crystal structures of a large variety of inorganic materials and compounds. The "PCD" (as it is typically abbreviated) is a collaboration between ASM International and Material Phases Data System, Vitznau, Switzerland (MPDS), aiming to create and maintain the world's largest critically evaluated "Non-organic database".
The current release 2018/19 contains about 319,000 structural data sets (including atom coordinates and displacement parameters, when determined) for about 180,200 different chemical formulas, roughly 19,400 experimental powder diffraction patterns and about 297,000 calculated patterns (interplanar spacings, intensities, Miller indices). In addition over 46,000 figure descriptions for such as cell parameters as a function of temperature, pressure or concentration are given. To reach this result, scientific editors have critically analyzed and processed over 103,200 original publications.
The database comes with an innovative retrieval software for Windows PCs developed by Crystal Impact. It offers a large variety of new elaborate new features which make retrieval of the desired information extremely easy and comfortable.
- 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, 8/8.1 or 10
- (Note: Does not run on Windows RT and Windows 10 "S" or Windows 10 in "S mode")
- Microsoft Internet Explorer 5.01 (or higher)
- 1 GB of RAM (2 GB or more recommended)
- 2 GB of free disk space
- Minimum graphics resolution of 1024x768 pixels with at least 32,768 colors