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Character tables are an important tool for symmetry analysis in many computational chemistry software packages. Are there any standardized file formats for point group character tables?

This may seem to be an odd question as I could (and I do) just retrieve this information from other sources. But for code interoperability/sharability purpose, code documentation and just for laziness (as it is a very common task), it would be nice to have a standard file format for point group character tables.

Max Radin
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jvtrudel
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  • Thanks for your comment but I do not understand why it is not understandable. I just try to find standardized file format for point groups. It seem quite simple to me. Which kind of details would be useful? Details about the topic's background: what is a point group, how it works, etc. Details about what motivated me to ask this question or my interest on the topic. Details about the importance of this question. Details about something else... Thx. – jvtrudel Jul 28 '15 at 17:09
  • Ok. I tend to be overboard in general but I'll reedit my question with regard to your comments. – jvtrudel Jul 28 '15 at 17:58
  • Much better! Now I know that my first impulse (pointing you toward Coxeter bracket notation and telling you to see how SAGE does it) would have been pretty useless to you. – Christian Clason Jul 28 '15 at 19:24
  • I was not aware of coxeter bracket notation. On the contrary, it could be very useful! Coxeter group seem to be more general that what I am used to but it is able to represent all molecular point groups. Also, I'll read with great attention the SAGE excerpt you pointed to me. But ... its true that it does not answer my question. – jvtrudel Jul 28 '15 at 19:54
  • The notation used on the QCweb link is Schoenflies notation: https://en.wikipedia.org/wiki/Schoenflies_notation

    The international notation is also frequently used in crystallography tables: https://en.wikipedia.org/wiki/Hermann%E2%80%93Mauguin_notation

    Are you aware of these notations?

     – Dan Jul 29 '15 at 11:57
  • Thanks Dan for the insights about notations, but I am more interested in the data structure of (let be specific) character tables. Maybe I could just use a JSON-Schema from data structure description and validation? – jvtrudel Jul 29 '15 at 16:23
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    Here's a write-up of character tables from a molecular symmetry application: Understanding Character Tables of Symmetry Groups -- Chemwiki. From a software perspective we may well be in an era of "siloed development", but GAP Character Tables have been around awhile. The Question could be improved by adding context, e.g. what application of symmetry groups is intended. – hardmath Aug 10 '15 at 11:47

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