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FAIR-Chem / fairchem

FAIR Chemistry's library of machine learning methods for chemistry
https://opencatalystproject.org/
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Does ODAC use the same VASP settings as OC20? #708

Closed benrhodes26 closed 4 months ago

benrhodes26 commented 4 months ago

I am aware that OC20 VASP settings are here: https://github.com/Open-Catalyst-Project/Open-Catalyst-Dataset/blob/176306367f2d65044c462d7efe2f7da400ed5b87/ocdata/utils/vasp.py#L20.

Does ODAC use the exact same settings? If not, I would appreciate knowing how it differs.

(my expectation is that ODAC uses dispersion corrections by specifying IVDW. Since I cannot see that in the OC20 file, my current guess is that the ODAC settings are different?)

mshuaibii commented 4 months ago

We have uploaded the ODAC VASP settings here - https://github.com/FAIR-Chem/fairchem/blob/main/src/fairchem/data/odac/setup_vasp.py.

Hope this helps!

benrhodes26 commented 4 months ago

Awesome 💯