Start Date

10-5-2017 1:00 PM

End Date

10-5-2017 3:00 PM

Subjects

Crystallography Open Database (COD), Crystallography -- Study and teaching (Higher), Three-dimensional printing -- Applications in crystallography, Open access databases

Description

As 3D printers require instructions, the Nano-Crystallography Group at Portland State University is creating two websites (http://nanocrystallography.org/3dconvert/ and http://nanocrystallography.research.pdx.edu/3d-print-files/convert/) where such instructions are created, interactively, for the atomic arrangements of virtually all known molecules and crystals.

We will prepare a "pipeline" into which crystallographic information enters from two curated open access crystallographic databases, is manipulated to create the desired 3D models, and then is exported in either STL format (the standard for monochrome 3D printing) or VRML/X3D (the ISO successor to STL). The two aforementioned databases are the North-American mirror of the Crystallography Open Database (http://nanocrystallography.org) and the Open Access Crystallography project (http://nanocrystallography.research.pdx.edu/databases/) that our group maintains. Users may upload their own structural information in the Crystallographic Information Framework (CIF, http://www.iucr.org/resources/cif) format if it cannot be found among the over 350,000 previously contributed entries.

Following a recent paper [1], Bob Hanson’s Jmol/JSmol atomic arrangements visualization applets (http://jmol.sourceforge.net/ and https://sourceforge.net/projects/jsmol/) will be integrated into our sites. This tool interprets CIF data loaded directly from the databases. Unlike the alternatives, Jmol/JSmol runs in the web-browser, no installation required. It produces a digital 3D model and interactive visualization. Users may manipulate the model to create their most desirable representation. The designed model can then be exported to a 3D print file.

[1] V. Scalfani et al., J Cheminform 8, 66 (2016), doi:10.1186/s13321-016-0181-z

Advisor: Peter Moeck

Persistent Identifier

ttp://archives.pdx.edu/ds/psu/20138

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May 10th, 1:00 PM May 10th, 3:00 PM

Find, Build, and Export Information for 3D Printing of Your Favorite Molecules and Crystal Structures at Two Dedicated Websites

As 3D printers require instructions, the Nano-Crystallography Group at Portland State University is creating two websites (http://nanocrystallography.org/3dconvert/ and http://nanocrystallography.research.pdx.edu/3d-print-files/convert/) where such instructions are created, interactively, for the atomic arrangements of virtually all known molecules and crystals.

We will prepare a "pipeline" into which crystallographic information enters from two curated open access crystallographic databases, is manipulated to create the desired 3D models, and then is exported in either STL format (the standard for monochrome 3D printing) or VRML/X3D (the ISO successor to STL). The two aforementioned databases are the North-American mirror of the Crystallography Open Database (http://nanocrystallography.org) and the Open Access Crystallography project (http://nanocrystallography.research.pdx.edu/databases/) that our group maintains. Users may upload their own structural information in the Crystallographic Information Framework (CIF, http://www.iucr.org/resources/cif) format if it cannot be found among the over 350,000 previously contributed entries.

Following a recent paper [1], Bob Hanson’s Jmol/JSmol atomic arrangements visualization applets (http://jmol.sourceforge.net/ and https://sourceforge.net/projects/jsmol/) will be integrated into our sites. This tool interprets CIF data loaded directly from the databases. Unlike the alternatives, Jmol/JSmol runs in the web-browser, no installation required. It produces a digital 3D model and interactive visualization. Users may manipulate the model to create their most desirable representation. The designed model can then be exported to a 3D print file.

[1] V. Scalfani et al., J Cheminform 8, 66 (2016), doi:10.1186/s13321-016-0181-z

Advisor: Peter Moeck