OC25 Metadata

by thomaswarford - opened Oct 15

Oct 15

Hi,

I asked this on the fairchem GitHub as well, so sorry for the spam - just think this will be helpful for others.

An example of atoms.info['source] is 'ml-relax/solvent6/6/bulk18088/surface_3:1:1_0.043_0/ads_56,36,71,17,34/clean/randsh0'

Is there anywhere we can go to break this down? As in a mapping from the solvent, bulk, surface, adsorbate ids?

Thanks

Oct 15

For the MD frames the source looks like 'md_rerun/10887401'

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