CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids
| Autor: | Gianpaolo Perego, Bartolomeo Civalleri, Giorgia Beata |
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| Rok vydání: | 2019 |
| Předmět: |
CRYSTAL
010304 chemical physics Computer science business.industry Solid-state solid state General Chemistry periodic systems Modular design 010402 general chemistry JavaScript 01 natural sciences 0104 chemical sciences Personalization Computational Mathematics Simple (abstract algebra) Computer graphics (images) GUI 0103 physical sciences Code (cryptography) Graphics business computer computer.programming_language |
| Zdroj: | Journal of computational chemistry. 40(26) |
| ISSN: | 1096-987X |
| Popis: | CRYSPLOT is a web-oriented tool (http://crysplot.crystalsolutions.eu) to visualize computed properties of periodic systems, in particular, as computed with the CRYSTAL code. Along with plotting, CRYSPLOT also permits the modification and customization of plots to meet the standards required for scientific graphics. CRYSPLOT has been designed with advanced and freely available graphical Javascript libraries as Plotly. The programming language used is Javascript. The code parses the input files, reads the data, and organizes them into objects ready to be plotted with the plotly.js library. It is modular and flexible so that it is very simple to add other input data formats. The new graphical tool is presented in details along with selected applications on metal-organic frameworks to show some of its capabilities. © 2019 Wiley Periodicals, Inc. |
| Databáze: | OpenAIRE |
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