Quick usage

Online server


This is only a demo server, so performance won’t be stellar… All files will be deleted within 1h and we won’t collect any data from you. Refer to the Installation docs if you want to setup your own (local) server.

  1. Visit esi.insilichem.com and upload your Computational Chemistry outputs there. Any of the examples in cclib data should work.
  2. Choose one of the Builtin templates or create your own (read on templating Syntax).
  3. Profit! You can now inspect the report and use the interactive viewer to rotate, move and make measurements in your molecule(s).
  4. If you want to download the results, you have several options in the footer:
    1. Download all the processed data in a ZIP file which will include all the files listed below.
    2. Download only the rendered images in the browser.
    3. Markdown report (plain-text)
    4. XYZ coordinates
    5. CML coordinates (Chemical Markup Language, XML-like)
    6. Raw JSON (Programmatic representation of all the parsed data in your logfiles)
    7. Chemical JSON (Simplified summary of the JSON dump, with more meaningful names)
  5. You can also export to online services that generate citable DOI identifiers for your data.
    1. Figshare
    2. Github Gist (must be converted to repository and then sync’ed with Zenodo integration)
    3. Zenodo

Command-line (batch processing)

  1. Install ESIgen in your computer (read Installation).
  2. Run esigen filename.log. That’s it! You can even provide several files at once with esigen file1.log file2.log or esigen my_files_*.log.
  3. If you want to one of the Builtin templates or use your own (read on templating Syntax), specify it with esigen -t mytemplate.md filename.log. Ideal for quick reports on your daily routine. The template checks.md has been designed for this specific purpose.

The ESIgen suite also includes several other executables:

  • esigenweb. Creates a local webserver like the one in esi.insilichem.com, but running only in your computer.
  • esixyz. Extracts XYZ coordinates from a computational chemistry logfile. Can be used with optimization jobs to request a particular step. Use esixyz -h for more help.

Futhermore, since ESIgen uses cclib under the hood, all its executables are available as well. Namely, ccget and ccwrite. Again use -h for more help.