iRASPA 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 available on macOS, Linux, and windows, and leverages 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) and Chung G. Yongchul (School of Chemical & Biomolecular Engineering, Busan South Korea). The MacOS version is written in Swift 4 and runs on macOS “El Capitan” and higher. The linux and windows version are based on Qt-5.15.
Via iCloud, iRASPA has access to the CoRE Metal-Organic Frameworks database containing 4764 structures and 2932 structures enhance with atomic charges. 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.