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Summary

  • add level of theory to metric and model yaml
  • add level of theory mismatch flag and MLIP tooltip for model info
  • add level of theory to each metric tooltip

Linked issue

Resolves #121

Testing

mace models

@ElliottKasoar ElliottKasoar added the enhancement New feature or request label Nov 2, 2025
@joehart2001 joehart2001 force-pushed the add-level-of-theory-flags branch from c18fdb7 to b0fe78c Compare November 6, 2025 15:35
@ElliottKasoar ElliottKasoar force-pushed the add-level-of-theory-flags branch 2 times, most recently from 285ba52 to 77f1b3f Compare November 18, 2025 12:11
@joehart2001 joehart2001 force-pushed the add-level-of-theory-flags branch from be5e04e to 3e39204 Compare November 21, 2025 17:33
@ElliottKasoar ElliottKasoar force-pushed the add-level-of-theory-flags branch from 3e39204 to a3b03af Compare November 24, 2025 12:28
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ElliottKasoar commented Nov 24, 2025

Rebased

I get some strange spacings for some of the warnings:

image

I also don't seem to get any hover info for the theory on several of the benchmarks e.g. LNCI16, even though the level_of_theory is present in the metrics.yml?

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I think we also want some sort of list of known levels of theory (e.g. via a set of Literal strings. Currently we have clashes e.g.
image

Obviously we could do things like compare lowercase strings, but there will be less trivial alternatives to how things are written, and we also don't really want these inconsistencies, even if we catch them.

@ElliottKasoar ElliottKasoar force-pushed the add-level-of-theory-flags branch from 38874ab to 5a6c70c Compare November 26, 2025 11:35
@ElliottKasoar ElliottKasoar merged commit 33432fa into main Nov 27, 2025
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@ElliottKasoar ElliottKasoar deleted the add-level-of-theory-flags branch November 27, 2025 13:53
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Flag when there is a mismatch between a model's level of theory and the reference data

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