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Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
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List of CSD refcodes reference in the paper #31

Closed flxmr closed 1 year ago

flxmr commented 1 year ago

I am not able to find the "QMOF-42349"-intermediate dataset referenced in 10.1016/j.matt.2021.02.015 anywhere at figshare or in this repo. Maybe you could add a link to https://github.com/arosen93/QMOF/blob/main/data_sources.md (from where I gather this is not the full picture for the database anymore), as this might be useful!

Best

Felix

Andrew-S-Rosen commented 1 year ago

Hi Felix,

It should be in the Figshare under the unoptimized structures folder. I will confirm tomorrow and get back to you about specifics.

Andrew

On Wed, Jan 18, 2023, 9:35 AM Felix Mayr @.***> wrote:

I am not able to find the "QMOF-42349"-intermediate dataset referenced in 10.1016/j.matt.2021.02.015 anywhere at figshare or in this repo. Maybe you could add a link to https://github.com/arosen93/QMOF/blob/main/data_sources.md (from where I gather this is not the full picture for the database anymore), as this might be useful!

Best

Felix

— Reply to this email directly, view it on GitHub https://github.com/arosen93/QMOF/issues/31, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACCFWGBGL2KCKAVM2QTJRELWS75TJANCNFSM6AAAAAAT7FDWUA . You are receiving this because you are subscribed to this thread.Message ID: @.***>

Andrew-S-Rosen commented 1 year ago

Hi @flxmr:

Please refer to unrelaxed_structures.zip and then unrelaxed_structures/csd/gcd_files/QMOF-42349.gcd in the Figshare repo.