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.


Are there any updates on publishing LOBSTER/Bader charges dataset? :pensive:

Sorry for the delay on this. We’re currently working on preparing the Bader data for release and hope to have it available in the next few weeks. The LOBSTER data will follow in a future release as there are a few additional steps necessary on our part. I’ll make sure to reply here when that data is available for download.

Hello, since the 2nd Open Catalyst Challenge has been announced, any update about the Bader data now?

Hi - Sorry for the delay on this. We’ve had our hands full with the new oxides dataset we hope to release very soon. The Bader data is also close to release. Expect it to be available in the week or so. If you don’t hear from me then please feel free to ping me. I’ll post an update here when it’s available as well.

Happy to share that the OC20 Bader charge data is now available here - ocp/ at main · Open-Catalyst-Project/ocp · GitHub. We provide it for all train+validation systems in the OC20 dataset.

We’re curious to see what applications and models this data can be useful for. As always, let us know if you have any questions or concerns.

cc - @BJZhou @anaderi


Thanks a lot! Looking forward to use these data

Btw, can we utilize the bader charge data in OC22 challenge? Or it’s just additional information for research use, not for this challenge? (As the challenge specifies the restriction of the dataset, I’m not sure whether this is a part of dataset or just extra information… :smiley: