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adding structure's MP ID to web site structure export files #3698

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bernstei opened this issue Mar 20, 2024 · 2 comments
Open

adding structure's MP ID to web site structure export files #3698

bernstei opened this issue Mar 20, 2024 · 2 comments
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enhancement A new feature or improvement to an existing one

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@bernstei
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Feature Requested

It would be great if files exported from the web site visualizer export button would indicate what MP ID the structure corresponds to. Right now they seem to only indicate the chemical formula.

Proposed Solution

Add the MP ID as part of the filename (e.g. Al2O3_mp_1143.poscar) and/or add the MP ID to the POSCAR comment (1st) line. I don't know as much about the other formats, so I don't know if they could accommodate arbitrary strings within the file as well.

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@bernstei bernstei added the enhancement A new feature or improvement to an existing one label Mar 20, 2024
@janosh
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janosh commented Mar 22, 2024

pymatgen isn't quite the right place for this feature request. crystaltoolkit contains part of the relevant code. i added the behavior that MP ID will be included in the filename if it's found in Structure.properties in materialsproject/crystaltoolkit#378.

all the frontend would have to do is store the MP ID as "material_id" or "id" in Structure.properties to enable this behavior.
pinging @yang-ruoxi in case you want to create an mp-web issue from this.

@bernstei
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Thanks - sorry about the somewhat misdirected post.

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