Which elements used to build OC20?

1

I found elementes used to build slabs in OC22 from SI but I cannot find equivalent one for OC20.

It says 55(?) elementes are used to select bulk crystal from materials project on OC20 paper but what exactly the elementes are?

2

Hi - The 55 elements are as follows:

'Ag', 'Y', 'N', 'Fe', 'Zr', 'Zn', 'Cu', 'Pb', 'S', 'Pt', 'W', 'P', 'Mo', 'Au', 'Ge', 'Ta',
'Te', 'Si', 'Sr', 'Se', 'Na', 'Tl', 'Ti', 'Pd', 'H', 'Rb', 'Ni', 'Co', 'V', 'Al', 'Hg',
'B', 'Rh', 'Bi', 'Ir', 'K', 'Tc', 'Hf', 'C', 'As', 'Sn', 'Sc', 'Sb', 'Os', 'Cd', 'Cr',
'Ru', 'Ga', 'Re', 'Cl', 'Cs', 'Nb', 'In', 'Ca', 'Mn'
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3

Hi, thank you for your kind response.
I have one more question. I’m curious to know if the Hubbard U correction is applied to the OC20 dataset. In the case of OC22, it is mentioned that the correction is used, and the U values are sourced from the materials project. However, I couldn’t find any references to the correction in the documentation regarding the OC20 datasets.

Thank you.

4

For OC20 no we did not have U corrections like we did for OC22.

5

I understand that both OC20 and OC22 employed ‘Hubbard U’ (GGA + U) for their DFT calculations, with U values sourced from the Materials Project as detailed in Table S10 of OC22’s supporting information. However, my understanding is that U corrections (A framework for quantifying uncertainty in DFT energy corrections | Scientific Reports) were not applied in the calculation of adsorption and formation energies (or some energy derived quantities) for the oxide structures. Could you please confirm if my understanding is correct?

Thank you for your kind responde and I appreciate your assistance.

6

What elements were used to build the OC22 dataset ？