RRUFF Structure IDs

[ehofgard]

Thanks for the great work! I was wondering if you have a list of the RRUFF structure IDs that you used anywhere. I wasn't able to find it in the repo. I see that the filtering strategy is described in the supplementary material, but I'm not sure I will recover the same set of materials. I'm interested in evaluating a model to predict unit cell parameters from XRD data on the same RRUFF test set that you used.

[Linked-Liszt]

Hi and sorry! Just saw your comment today. (It didn't make it to my GH notifications)

Here's a list of the files that were used. Nina generated them for the closed side before we began work on the open project. They were wavelength adjusted from Cu K-alpha to 20 keV, then interpolated out to 8192 points for the model to ingest. Attached to this comment is a csv file with the rruff IDs and the .dif filenames.

Let me know if you need more info/details.

rruff.csv

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