![]() The 3D file dataset and Jmol 3D Print website will find wide use with researchers and educators seeking to 3D print chemical structures, while the scripts will be useful for programmatically converting large database collections of crystal structures into 3D printable files.ģD printing Crystallography Crystals Dataset JSmol Jmol Open data Visualization. 3D file data, scripts, and the Jmol 3D Print website are provided openly to the community in an effort to promote discovery and use of 3D printable crystal structures. The 3D Print website also allows users to convert their own CIFs into 3D printable files. ![]() Further, any crystal structure (>350,000) in the COD can now be conveniently converted into 3D printable file formats using the Jmol 3D Print website created in this work. Over 30,000 crystal structures were programmatically converted into 3D printable files, allowing users to have quick access to a sizable collection of 3D printable crystal structures. Further, a searchable Jmol 3D Print website was created that allows users to both discover the 3D file dataset created in this work and create custom 3D printable files for any structure in the COD. Potential solutions to these challenges are considered and discussed. The resulting data file conversion of the 30,000 CIFs proceeded as expected, however some inconsistencies and unintended results were observed with co-crystallized structures, racemic mixtures, and structures with large counterions that led to 3D printable files not containing the desired chemical structure. The name of the applet class is JmolApplet. Put this file in the directory on your webserver. All classes and data files are included in this file. ![]() To overcome this limitation, we developed a programmatic method that allows for facile conversion of thousands of crystal structures directly into 3D printable files.Ī collection of over 30,000 crystal structures in crystallographic information file (CIF) format from the Crystallography Open Database (COD) were programmatically converted into 3D printable files (VRML format) using Jmol scripting. script Embedding the Jmol Applet in a Web Page To embed the Jmol Applet in a web page, you need only one java archive file, JmolApplet.jar. ![]() I cant see any rendered atoms although the output console writes that atoms have been created: The Resolver thinks Xyz reading 9000 atoms ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false 1 model in this collection. Current manual methods of converting crystal structures into 3D printable files are time-consuming and tedious. 3) When I use the attached class to access a JMol panel and the JmolSimpleViewer openStringInline method. Three-dimensional (3D) printed crystal structures are useful for chemistry teaching and research. ![]()
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