OC20-Dense LMDB with relaxed positions

In connection with my earlier inquiry, is it possible to update the IS2RE LMDB of OC20-Dense by incorporating the relaxed positions similar to the OC20 LMDB? We’re considering using the DFT relaxed positions as well.

Hi -

I have gone ahead and updated the download link on the challenge webpage to include relaxed positions as well so you don’t need to parse the ASE trajectories directly.


Let me know if you have any issues.

Thank you very much! Is there any possibility that the oc20-dense can be updated in the near future? :slight_smile:

We can look into releasing this. The current LMDBs for OC20-Dense don’t have targets since DFT data may not be available for all initial structures (anomalies, failed DFT calculations, etc.). But we can look into releasing a version of the LMDBs that do have lables. Currently that data exists in the form of ASE trajectories if you haven’t already seen that here.

Thanks! Absolutely, I can work with trajectories right now. If Meta decides to release lmdb with relaxed positions, please keep me informed!

never mind! I processed traj files on my own!

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