IRASPA: Difference between revisions

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iRASPA 1.1 screen shot.
iRASPA 1.1 screen shot.
 
==References==
<references/>
==External links==
==External links==
*[http://www.iraspa.org/ iRASPA web site]
*[http://www.iraspa.org/ iRASPA web site]
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*[https://itunes.apple.com/us/app/iraspa/id1032957936?ls=1&mt=12 iRASPA is freely available from the macOS appstore]
*[https://itunes.apple.com/us/app/iraspa/id1032957936?ls=1&mt=12 iRASPA is freely available from the macOS appstore]
*[http://gregchung.github.io/CoRE-MOFs/ Computation-Ready, Experimental Metal-Organic Frameworks Database]
*[http://gregchung.github.io/CoRE-MOFs/ Computation-Ready, Experimental Metal-Organic Frameworks Database]
==References==
<references/>
[[Category: Materials modelling and computer simulation codes]]
[[Category: Materials modelling and computer simulation codes]]

Revision as of 10:57, 6 March 2018

iRASPA [1] is a GPU-accelated visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA is exclusively for macOS and as such can leverage the latest visualization technologies with high performance. iRASPA extensively utilizes GPU computing. For example, void-fractions and surface areas can be computed in a fraction of a second for small/medium structures and in a few seconds for very large unit cells. It can handle large structures (hundreds of thousands of atoms), including ambient occlusion, with high frame rates.

iRASPA has been created by David Dubbeldam (University of Amsterdam, The Netherlands), Sofia Calero (Universidad Pablo de Olavide, Seville, Spain) and Thijs Vlugt (Delft University of Technology, The Netherlands) with contributions from Randall Q. Snurr (Northwestern University, Evanston, USA). The app is written in Swift 4 and runs on macOS “El Capitan” and higher.

Via iCloud, iRASPA has access to the CoRE Metal-Organic Frameworks database containing 4764 structures [2] and 2932 structures enhance with atomic charges. [3] All the structures can be screened (in real-time) using user-defined predicates. The cloud structures can be queried for surface areas, void fraction, and other pore structure properties. Main features of iRASPA are:

  • structure creation and editing,
  • creating high-quality pictures and movies,
  • Ambient occlusion and high-dynamic range rendering,
  • collage of structures,
  • (transparent) adsorption surfaces,
  • text-annotation,
  • cell replicas and supercells,
  • symmetry operations like space group and primitive cell detection,
  • screening of structures using user-defined predicates,
  • GPU-computation of void-fraction and surface areas in a matter of seconds.

iRASPA 1.1 screen shot.

References

External links