I am pretty new here. I thank the entire community for making something like this. My question may be a bit very amateur, I am trying to understand the datasets that are provided by the Open Catalyst. The .extxyz files provided have data about the free energy and the position etc. Can someone briefly explain the file system of this project? I am trying to get information about a few metallic catalysts on oxidation reactions, so which approach should I take? Thanks in advance.
You’re looking at the right place, the .extxyz files contain the data you may be interested in. As far as how to find the systems you’re interested in, we released a mapping information that could be useful: ocp/DATASET.md at main · Open-Catalyst-Project/ocp · GitHub. This mapping file will provide you with the identifier random<XYZ> and all the information on that system. Once you find systems you’re intersted in you can the retrieve the corresponding systems from the .extxyz files.
Hope this helps and as always feel free to reach out if you have any further questions