Difference between revisions of "ZEO++"
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(Created page with "Category:SoftwareCategory:Chemistry {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|zeo++}} |{{#vardefine:url|http://www.maciejharanczyk.info/Zeopp/about.html}} <!-...") |
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[[Category:Software]][[Category:Chemistry]] | [[Category:Software]][[Category:Chemistry]] | ||
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| − | |{{#vardefine:app|zeo | + | |{{#vardefine:app|zeo}} |
|{{#vardefine:url|http://www.maciejharanczyk.info/Zeopp/about.html}} | |{{#vardefine:url|http://www.maciejharanczyk.info/Zeopp/about.html}} | ||
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|{{#vardefine:testing|}} <!--PROFILING--> | |{{#vardefine:testing|}} <!--PROFILING--> | ||
|{{#vardefine:faq|}} <!--FAQ--> | |{{#vardefine:faq|}} <!--FAQ--> | ||
| − | |{{#vardefine:citation|}} <!--CITATION--> | + | |{{#vardefine:citation|1}} <!--CITATION--> |
|{{#vardefine:installation|}} <!--INSTALLATION--> | |{{#vardefine:installation|}} <!--INSTALLATION--> | ||
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{{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | {{App_Description|app={{#var:app}}|url={{#var:url}}|name={{#var:app}}}}|}} | ||
| − | Zeo++ is a open source software for performing high-throughput geometry-based | + | Zeo++ is a open source software for performing high-throughput geometry-based analysis of porous materials and their voids. The main code provides capabilities to calculate the following: |
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| − | + | *Pore diameters | |
| − | + | *Surface area and volume | |
| − | + | *"Per channel" analysis | |
| + | *Pore Size Distribution (PSD) | ||
| + | *Hologram representations | ||
| + | *Stochastic ray approaches | ||
| + | *Distance grid calculations | ||
| + | *File format conversion and visualization aids | ||
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| + | The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings. | ||
| + | The structure of the code makes it particularly well-suited to many problems in | ||
| + | physics and materials science, where Voronoi cells can be a useful method of | ||
| + | analyzing particle packings. | ||
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Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | Run <code>module spider {{#var:app}}</code> to find out what environment modules are available for this application. | ||
==System Variables== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN - executable directory |
<!--Configuration--> | <!--Configuration--> | ||
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If you publish research that uses {{#var:app}} you have to cite it as follows: | If you publish research that uses {{#var:app}} you have to cite it as follows: | ||
| − | + | [http://www.sciencedirect.com/science/article/pii/S1387181111003738 T.F. Willems, C.H. Rycroft, M. Kazi, J.C. Meza, and M. Haranczyk, Algorithms and tools for high-throughput geometry- based analysis of crystalline porous materials, Microporous and Mesoporous Materials, 149 (2012) 134-141, doi:10.1016/j.micromeso.2011.08.020.] | |
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| + | [http://pubs.acs.org/doi/full/10.1021/ci200386x R.L. Martin, B. Smit, and M. Haranczyk, Addressing challenges of identifying geometrically diverse sets of crystalline porous materials, J. Chem. Information and Modelling, doi:10.1021/ci200386x.] | ||
|}} | |}} | ||
Latest revision as of 19:47, 27 May 2022
Description
Zeo++ is a open source software for performing high-throughput geometry-based analysis of porous materials and their voids. The main code provides capabilities to calculate the following:
- Pore diameters
- Surface area and volume
- "Per channel" analysis
- Pore Size Distribution (PSD)
- Hologram representations
- Stochastic ray approaches
- Distance grid calculations
- File format conversion and visualization aids
The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings. The structure of the code makes it particularly well-suited to many problems in physics and materials science, where Voronoi cells can be a useful method of analyzing particle packings.
Environment Modules
Run module spider zeo to find out what environment modules are available for this application.
System Variables
- HPC_ZEO_DIR - installation directory
- HPC_ZEO_BIN - executable directory
Citation
If you publish research that uses zeo you have to cite it as follows: