CO adsorbate configurations

Jus · August 31, 2021, 3:36am

Dear OCP team,

Thank you for providing the dataset.
I was wondering if CO adsorption was included in the study. I couldn’t find the CO adsorption structures in the list of supported adsorbate:

github.com

Open-Catalyst-Project/ocp/blob/master/DATASET_PER_ADSORBATE.md

# Per-adsorbate trajectories


Download links are in the table below:

|Adsorbate symbol	|Downloadable path	|size	|MD5 checksum	|
|---	|---	|---	|---	|
|*O	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/0.tar	|1006M	|d4151542856b4b6405f276808f75358a	|
|*H	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/1.tar	|850M	|3697f04faf04251a23da8b88a78209f7	|
|*OH	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/2.tar	|1.6G	|a21081f3f55eb0c98a91021bbe3dac44	|
|*OH2	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/3.tar	|1.8G	|b12b706854f5d899e02a9ae6578b5d45	|
|*C	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/4.tar	|1.1G	|e4fe9890764fcf59e01e3ceab089b978	|
|*CH	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/6.tar	|1.4G	|ec9aa2c4c4bd4419359438ba7fbb881d	|
|*CHO	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/7.tar	|1.4G	|d32200f74ad5c3bfd42e8835f36d57ab	|
|*COH	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/8.tar	|1.6G	|5418a1b331f6c7689a5405cca4cc8d15	|
|*CH2	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/9.tar	|1.6G	|8ee1066149c305d7c17c219b369c5a73	|
|*CH2*O	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/10.tar	|1.7G	|960c2450814024b66f3c79121179ac60	|
|*CHOH	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/11.tar	|1.8G	|60ac9f965f9589a3389483e3d1e58144	|
|*CH3	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/12.tar	|1.7G	|7e123e6f4fb10d6897be3f47721dfd4a	|
|*OCH3	|https://dl.fbaipublicfiles.com/opencatalystproject/data/per_adsorbate_is2res/13.tar	|1.8G	|0823047bbbe05fa0e63f9d83ec601487	|

This file has been truncated. show original

Thanks.

mshuaibi · August 31, 2021, 3:58am

Hi - Unfortunately CO (due to random sampling) was selected for the test set and as a result we are unable to release the raw data associated with it. Structures/configurations can be found in the test LMDBs directly, but they will be missing annotations (energy/forces). Sorry for the inconvenience.

Mrek · November 21, 2024, 10:46pm

Dear OCP Team,

I would like to inquire whether CO or COOH adsorption data is included in OC20 or OC22. If so, could you please guide me on how I can download these datasets?

Thanks.

Topic		Replies	Views
Vasp parameters for OCP dataset generation	5	622	August 15, 2022
Open Catalyst 2022 (OC22) Dataset: Oxide Electrocatalysis	5	1339	October 7, 2022
Questions on available DFT data for training	3	201	March 9, 2024
Accessing the .cif structure files from the dataset	1	885	January 18, 2021
Welcome to the discussion board!	6	886	October 5, 2022

CO adsorbate configurations

Related topics