For this year’s challenge, it’s supposed to submit ML relaxed geometry.
What is the fmax value used for generation of OC2020 dataset?
I wonder which fmax should I use for ML relaxation for submission.
Thank you in advance!
Hi -
OC20 used an fmax of 0.05 eV/A. AdsorbML found better success rates using an fmax of 0.02eV/A and is what we used for the paper and this year’s challenge baselines - https://github.com/Open-Catalyst-Project/AdsorbML/blob/d6d44d164c210b741d48efba9ff036bd5423c547/adsorbml/scripts/process_mlrs.py#L84-L90. Hope this helps!