| 開發人員: | David Dubbeldam (2) | ||
| 價錢: | 免費 | ||
| 排名: | 0 | ||
| 評測: | 0 寫評論 | ||
| 清單: | 0 + 0 | ||
| 點數: | 🎯1 + 0 ¡ | ||
描述
Via iCloud, iRASPA has access to the CoRE Metal-Organic Frameworks database containing approximately 8000 structures. 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,
• primitives like cylinders, spheres, and polygonal prisms.
• 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.
iCloud structure databases:
• CoRE Metal-Organic Framework database,
• IZA zeolite structures.
Input formats:
• CIF,
• mmCIF,
• PDB,
• XYZ.
• VASP POSCAR/CONTCAR/XDATCAR and CHGCAR/LOCPOT/ELFCAR.
• Gaussian cube files.
Output:
• CIF-, mmCIF-, PDB-, POSCAR-, or XYZ-files for structures,
• 8/16 bits, RGB/CMYK, loss-less TIFF for pictures,
• mp4 (h264) for movies.
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開發人員
- David Dubbeldam
- 平台: macOS 應用程式 (1) Windows 應用程式 (1)
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其他資訊
iRASPA 縮短網址: 已複製!- 🌟 分享
- Mac App Store
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