Tag materials with experimental citations

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.

https://materialsproject.github.io/emmet/

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Tag materials with experimental citations #86

Open dwinston opened 5 years ago

dwinston commented 5 years ago

This request comes up often enough that I think it's worth saving as an issue here.

I think we should consider tiered tagging. Off the top of my head, one possible scheme:

tier 1: matches to experimental ordered structures. no false positives.
tier 2: orderings of experimental disordered structures. no false positives.
tier 3: matches ICSD structure, but we're not sure if it's an experimental structure

mkhorton commented 5 years ago

Yes! Definitely. I'm not sure I understand the distinction between tier 1 and tier 3 however (i.e. where is our source of "experimental ordered structures" coming from?)

Also, we have several non-ICSD collections to match to now also including COD so we should also be reporting those.

mkhorton commented 5 years ago

In fact, this is such a big reward vs effort ratio, we probably should have done it ages ago...

dwinston commented 5 years ago

Our current sources of experimental ordered structures would be the ordered structures of the Pauling File (all experimental entries, right?) and ordered structures from ICSD and COD that we determine are experimental from their metadata (i.e., not all ordered ICSD structures are experimental now). Did our ingest of COD distinguish between it and PCOD, i.e. can we partition those by experimental provenance?

mkhorton commented 5 years ago

Yes, the COD ingest is completely independent of PCOD (this reminds me that I need to commit the COD drone)

mkhorton commented 5 years ago

I'm aware ICSD now makes the distinction, but wasn't aware we had that data available to us yet

kristinpersson commented 5 years ago

remember what Peter K. says - if there is a 'b value' it is likely experimental...

On Thu, Mar 28, 2019 at 10:04 AM Matthew Horton notifications@github.com wrote:

I'm aware ICSD now makes the distinction, but wasn't aware we had that data available to us yet

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-- -- Kristin A Persson

Associate Professor in Materials Science and Engineering University of California at Berkeley

Faculty Staff Scientist Lawrence Berkeley National Laboratory Web: http://perssongroup.lbl.gov/

Director of the Materials Project Web: https://materialsproject.org/