3D printing of crystallographic models and open access databases

Although introduced 30 years ago, cost and performance improvements have only recently made 3D printing affordable. The industry wide input file format for 3D printers incorporates explicit mesh - `STL' data. Molecules and crystal structures, when including symmetry, crystal morphologies, or crystal defects are encoded in the parametrical `CIF' syntax. Free software for converting directly CIF data to STL files has just been developed, available online [1]. First examples of printed 3D models from STL-files created with these programs include molecules of sucrose, herapathite [2a], caffeine, humulone [2b], an alpha-quartz crystal and its Japanese {112} twin or a brilliant cut diamond. Far more CIF encoded models are available, even open access. The Crystallography Open Database (COD) features over 245,000 entries and has recently developed into the world's premier open-access source for structures of small to medium unit cell-sized inorganic and molecular crystals [3a], complementing the well-established open-access Worldwide Protein Data Bank [3b]. The Cambridge Crystallographic Data Centre in the United Kingdom provides crystal structure data of small (organic) molecules free for bona fide research [3c]. Structural data on inorganic crystals, metals and alloys can be obtained free of charge from the Inorganic Material Database (AtomWork) [3d]. Related to the COD, the crystallographic open-access databases [3e] ("COD offspring") provide CIF data for interdisciplinary college education. With this basic infrastructure in place, any interested college educator may print out her or his favorite crystallographic structure model in 3D and use it in hands on class room demonstrations [3f].

3D printing of crystallographic models for interdisciplinary college education

Crystallographic models of molecule and crystal structures, crystal morphologies, Bravais lattices, space and point group symmetries, highly local and extended crystal defects, ... can all be encoded in the Crystallographic Information Framework (CIF) file format. While 3D printing has been available for at least 20 years, cost and performance improvements have only recently made 3D printing practical for usage by college educators and the general public. There is also an industry wide 3D printing standard, the STL file format. Virtual reality freeware programs that include conversions from CIF to STL are openly available [1]. The more than 250,000 entries Crystallography Open Database (COD) has in recent years developed into the world's premier open-access source for CIFs of structures of small molecules and small to medium sized unit cell crystals [2]. The International Advisory Board of the COD also supports a related project [3a], which provides CIFs for interdisciplinary college education. Three of these "COD offspring" databases have started to provide for free downloads of STL files of small molecules, crystal morphologies, and grain boundaries [3b]. These 3D printing files were created directly from the CIFs in these databases. It is now up to interested college educators to develop new pedagogy in teaching crystallography on the basis of 3D models that can be printed out from these files. To facilitate further developments in this field, there is a web portal of open-access crystallography resources to which all interested college educators are invited to contribute [3c].

Advances in Crystallographic Image Processing for Scanning Probe Microscopy

Crystallographic image processing (CIP) is well established in the electron microscopy community, where it is used for the analysis and enhancement of high-resolution transmission electron microscope images of crystals and two-dimensional (2D) arrays of membrane proteins. The technique has recently been adapted to the processing of 2D periodic images from scanning probe microscopes (SPMs) [1]. Within this context, a procedure for the unambiguous identification of the underlying Bravais lattice of an experimental or theoretical image of a 2D periodic array of objects (e.g. molecules or atoms and their respective electron density distribution functions, ...) has been developed [2]. This procedure constitutes a partial solution to a longstanding but unresolved issue in CIP. The unresolved issue itself is the complete quantification of the deviations of 2D periodic images from the plane symmetry groups. A complete solution to this problem will allow for unambiguous decisions as to which plane symmetry best models experimental data when all systematic errors in the acquiring and processing of the image data have been accounted for at a level that systematic rest errors are negligible. Our 2D Bravais lattice identification procedure is independent of which type of microscope has been utilized for the recording of the images. It is based on classification procedures for non-disjoint models from the robotics community and is particularly useful for the correction of scanning tunneling microscope (STM) images that suffer from a blunt scanning probe tip artifact [2]. With the crystallographic processing of two molecular resolution STM images of periodic arrays of tetraphenoxyphthalocyanine on graphite, it is demonstrated how the classical CIP plane symmetry estimation procedures are augmented by our unambiguous translation symmetry identification method. We also apply CIP to an artificial SPM image that features a blunt scanning probe tip artifact, see the figure below.

Chemical information presentation in the Crystallography Open Database

Crystallography Open Database (COD, http://www.crystallography.net/) is the largest to date curated open-access collection of small to medium sized unit cell crystal structures [1,2]. Over 11 years of development, COD has accumulated over 1/4 million structures from the peer reviewed press and personal communications. COD has an automated data submission Web site, performs routine automatic quality checks on all incoming structures and is now recommended as a database for crystallographic deposition by several scientific journals. To facilitate automatic use and discoverability of COD data, and to increase usefulness of our database for chemists, two steps were undertaken. COD was now supplemented with software and data from the CrystalEye data aggregator. The new software permits extracting chemical data and presenting them as structural formula, unique moieties, and chemically significant fragments. We have also implemented search of crystal structures by the structural chemical formulae of the target compounds. The search is first of all performed among 70 000 hand-curated chemical structure descriptors, and can be extended to automatically generated descriptors. To facilitate data curation, a new software platform for data review is being developed. All COD structures will be evaluated using statistical distributions of observed geometrical and chemical properties (bond lengths, angles, dihedrals, planarities). The most statistically unusual structures will be forwarded to a COD reviewer Internet forum, where qualified reviewers will be asked whether they find provided evidence for a particular structure convincing or not. In this way, a set of human review indicators (convincing/unconvincing) will be available along with the match against the bulk of data (usual structure/unusual). Such indicators would be especially useful for deciding which COD records require special attention and which subsets of COD should be selected for reliable scientific inferences.