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@wwymak wwymak commented Oct 31, 2025

Hi, I added the atoms/unit cell figures for the structured optimization example-- just want to check that this is what you are thinking of @thomasloux for #310 (see the attached generated ipynb). Also, do you want to do it this way (create extra file under tutorials), or add an extra section in the docs for examples, and I add the plotting code directly to the existing examples under examples/scripts ?
structured_optimisation.html

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Thanks for adding! Would be wonderful to have a visualization related tutorial. I have a few comments:

  1. Have you confirmed that this renders properly when the docs are built?
  2. Optimization already appears in both the docs and readme, as does the usage of MACE. The new thing here is visualization, which would be great to have better described. I'd suggest restructuring the tutorial to highlight the visualization rather than the optimization.
  3. The other tutorials use the jupytext syntax to interpose text and prose. If you want to add a tutorial to the docs, rather than a script, you should format it like that too. The tutorials aim for a bit higher quality bar than the scripts. Be clear about, "what am I trying to show?", "what is the narrative flow?"

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