Is there a simple way to get adsorption energies of a certain adsorbate？

[The-one-on-the-moon]

What would you like to report?

I've downloaded a H-adsorption trajectory tar file and the catalyst slab system trajectory tar file. I've noticed that the random structure xyz random ids between these two file do not correspond one by one, is there a simple way to get adsorption energies of a certain adsorbate？

[rayg1234]

hello, can you link to the specific files you are referring to?

[The-one-on-the-moon]

hello, can you link to the specific files you are referring to?

Thank you for looking into this !
The trajectory file of adsorbate *H :
https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/1.tar
and the total catalyst slab system trajectory file:
https://dl.fbaipublicfiles.com/opencatalystproject/data/slab_trajectories.tar
For example, there is a random1000142 extxyz file in H tar file, but there is not a corresponding random1000142 file in total tar file. I'm wondering if the corresponding pristine slab was calculated by DFT.

[zulissimeta]

Hi - Since some slabs are shared among multiple adsorbate+slab systems, there's not a 1:1 mapping and the ids are different.

Please see this section of the docs on getting the info you want, and let us know if you have any trouble with that!
https://fair-chem.github.io/fairchem/core/datasets/oc20.html#adsorbate-catalyst-system-to-catalyst-system-mapping-information