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Add oxygen evolution utility function#1002

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tschaume merged 2 commits into
materialsproject:mainfrom
esoteric-ephemera:oxyevo
Sep 25, 2025
Merged

Add oxygen evolution utility function#1002
tschaume merged 2 commits into
materialsproject:mainfrom
esoteric-ephemera:oxyevo

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@esoteric-ephemera
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Adds a utility to recompute oxygen evolution according the method used previously in emmet

A couple of notes about this implementation of get_oxygen_evolution: this takes in an MPID, working ion, and optional thermo type (defaults to GGA / GGA+U mixed hull). On output, a dict with this structure is output:

{
  entry_formula : {
    "mu": [list of chemical potentials],
    "reaction": [list of pymatgen reaction objects, normalized to integer coefficients],
    "evolution" : [list of floats describing how much O1 has been evolved in the reaction],
    "O2_produced": [list of floats describing how much O2 has been produced]
  }
}

The negative of the "mu" list should probably be plotted against the "O2_produced" field. Not sure what's best here

Tagging @minhsueh and @tsmathis for comments on data organization / structure

@tsmathis
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tsmathis commented Sep 18, 2025 via email

@tschaume
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@tschaume tschaume merged commit 325f194 into materialsproject:main Sep 25, 2025
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@esoteric-ephemera esoteric-ephemera deleted the oxyevo branch October 1, 2025 16:27
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3 participants