Data for "Breaking scaling relations with inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers"

Dataset containing all data—model training configuration, training data, trained models, and resulting structures—created for the paper "Breaking scaling relationswith inverse catalysts: a machine learning exploration of trends in CO₂-to-formate energy barriers". Code examples to interact with this dataset can be found on GitLab. The structural data is provided in the ASE trajectory (.traj) file format. The info dictionary of each Atoms object in the "structures" folder contains information usable to identify the Atoms object and correlate it with others. More information on this can be found in the README.md file in the "structures" folder.