Request for raw Open DAC S2EF dataset in *.extxyz

FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry

https://opencatalystproject.org/

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Request for raw Open DAC S2EF dataset in *.extxyz #608

Closed KaihangShi closed 8 months ago

KaihangShi commented 10 months ago

Thanks for this very nice ODAC work and for releasing the pre-computed LMDB dataset.

I wonder if it is possible to also share the raw S2EF trajectory dataset in EXTXYZ format (*.extxyz), just like OC20 training dataset? I think this would be useful to the community in general for testing different ML algorithms (especially for non-graph-based methods).

Thanks in advance!

github-actions[bot] commented 9 months ago

This issue has been marked as stale because it has been open for 30 days with no activity.

anuroopsriram commented 8 months ago

We have released the train and val sets in extxyz format: https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#open-direct-air-capture-2023-odac23