Using OC22 Dataset for VASP Input File Generation

1

Hi OCP team,

I am currently working with the OC22 dataset as part of my research with the Open Catalyst Project. I would like to use this dataset to write VASP input files, and I’m wondering if the existing scripts, such as vasp.py and vasp_flags.py, are compatible with OC22 or if they are specifically tailored for other datasets like OC20.

Could you let me know if any modifications are needed to use these scripts effectively with OC22, or if there are alternative tools recommended for VASP input generation using this dataset?

Thank you for your guidance and for any additional tips you might have for working with OC22 in this context.

Best regards,
Mingyue

2

Hi - can you please post your question on our Github Issues page and someone will get back to you shortly - GitHub - FAIR-Chem/fairchem: FAIR Chemistry's library of machine learning methods for chemistry. Sorry for the delay!