GCC model data and xyz files

Contents: catalyst_data.csv file contains all the features and targets for machine learning model training. The column "Catalyst Name" has a character string that is used as the prefix for the xyz files of the corresponding catalyst. The feature and target columns are explained in the paper and the supporting information. catalystonly-xyzfiles is a directory that contains xyz files for all of the catalysts in this work intermediates_xyz contains xyz files for all of the catalysts in this work with each of the intermediates bound throughout the catalytic cycle