Datasets:

LeMaterial
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LeMat-Bulk

I'm investigating differences between DFT calculations in materials project, Alexandria and OMAT. Would it be possible for you to share a list identifiers for the duplicates you found?

Apologies if this already exists, please let me know where it is if that is the case!

Thanks

msiron

LeMaterial org about 12 hours ago

Hi @thomaswarford ,

The duplicates can be processed using the "entalpic_fingerprint" feature in LeMat-Bulk. You can match all duplicates with the same fingerprint. Happy to provide some code if you would like to do this.

Please note, we are about to publish some very comprehensive benchmarks on this method, it is not perfect!

Martin

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