Identifying catalyst and adsorbate about ocp HOT 3 CLOSED

Thanks for the clarification.

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Hi @chaitjo

Great question. Each system (or Data object in this case) consists of a catalyst + adsorbate. Catalysts consist of a surface and a subsurface. During the DFT relaxation process subsurface atoms were fixed, preventing them from moving during the relaxation.

data.fixed is used to identify those fixed atoms, 1 being fixed and 0 being free. data.tags is used to identify the type of atom with 0, 1, 2 corresponding to subsurface, surface, and adsorbate atoms respectively. Connecting it back to data.fixed we can see that all atoms with data.tags = 0 have data.fixed = 1.

Am I correct in my understanding that the 'tags' attribute is the reverse of the 'fixed' attribute, but also identifies the catalyst atoms with the tag = 2?

Catalyst atoms would then correspond to tags = 0,1

Check out this notebook we put together to help better interact/understand the data: https://github.com/Open-Catalyst-Project/ocp/blob/master/docs/source/tutorials/data_playground.ipynb.

I hope this helps clarify

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Ah, sorry, when I wrote 'catalyst' atoms, I meant the 'adsorbate' atoms!

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