(No)oxides in database

[ondrejkrejci]

Dear OCP tams,

I am a post-doc from Aalto University working on CO2 conversion into fuels. First of all, thank you for providing the database available!

I went through the pickle files and found that there are not any oxides available in database:

• Is there some specific reason for it?
• Will you be interested for updating your database with data on oxides? – I plan to calculate those anyway, so I can use your procedures and settings available in Open-Catalyst-Dataset/ocdata at main · Open-Catalyst-Project/Open-Catalyst-Dataset · GitHub to proceed those calculations using the same standard.

Thank you for your answer!
Regards,
Ondrej

[mshuaibi]

Hi!

At the time of OC20 we didn’t include oxides because it was a level of complexity deeper than what we wanted to start with. Given the progress the community has made, we’ve actually just announced plans to release a new oxides dataset - Accelerating renewable energy with new data set for green hydrogen fuel. Stay tuned for more details!

[ondrejkrejci]

Hi, thank you for your reply! I am looking forward. May I ask, what is the time framework, when new data will be uploaded - weeks? Months? Half-a-year? Just to plan, which way my research should go. Thank you once more!

[mshuaibi]

We’re looking at the 1-2 month timeframe