Bader charges and LOBSTER analyses on relaxed structures

Hi Open Catalyst Project Team,

Thank you for making this rich dataset available! I read the dataset overview paper and noticed that you also did electronic structure calculations using LOBSTER. I wonder is information like atom-projected densities of states (pDOS) or projected crystal orbital Hamilton population (pCOHP) curves will be available to the public as well? If it is already available, could you give a clue how to access it?

Thank you for your interest. Yes, we did run LOBSTER on OC20 relaxed states. We have not released this data yet but do plan on doing so in the near future. We have been prioritizing the main dataset and the associated NeurIPS challenge, but we will certainly prepare Bader/LOBSTER data for release soon after.

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