iRASPA
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[edit]
- ↑ David Dubbeldam, Sofía Calero & Thijs J.H. Vlugt "iRASPA: GPU-accelerated visualization software for materials scientists", Molecular Simulation (advance article)
- ↑ Yongchul Chung, Jeffrey Camp, Maciej Haranczyk, Benjamin Sikora, Wojciech Bury, Vaiva Krungleviciute, Omar Farha, David Sholl & Randall Snurr "Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals", Chem. Mater. 28 pp. 785-793 (2016)
- ↑ Dalar Nazarian & David Sholl "A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks", Chem. Mater. 26 pp. 6185-6192 (2014)