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Visualisation Tools

5 Topics 19 Posts

Discuss tools and techniques for visualizing simulated data

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  • An online web-oriented tool to visualize computed properties of periodic systems

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    job314
    you're the best, thank you for going extra mile

  • A program to display and manipulate molecular and crystal structures

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    No new posts.

  • A Python framework designed to streamline the analysis of solid-state simulations performed with the quantum-chemistry code CRYSTAL

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    fbodo
    Hi @QMQDCHEM , Could you share your BAND.DAT file so that I can do some quick test? Thanks

  • A free, open source viewer of molecular structures useful for students, educators and researchers in chemistry, biochemistry and other fields

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    mriveraa
    Dear Jonas, A good option just for visualization is using the CRYSPLOT webpage, which includes a tool for this based on JSMol and only requires your output file. Another option would be to use JMol, which requires a local installation of Java. Using JSMol locally is not an easy task, as its developed for its usage on web servers. If you really need to do so, you can find some guidance in the the following sites (it will depend on which browser you want to use, and probably also on your OS): Recent thread on usage of JSMol locally JSMol Wiki post Hope this helps. Marcos

  • Tools that do not fit in other categories

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    aerba
    @job314 Yes, it should print the geometry of the last optimization step. Please, be aware that the CIFPRT and CIFPRTSYM options are not as general as one would like them to be. For systems where the primitive and crystallographic cells differ, they may result in an incomplete list of atoms. In those cases, I recommend switching symmetry off with the SYMMREMO option in combination with TESTGEOM, just to generate the .cif files correctly.