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. <br> catalystonly-xyzfiles is a directory that contains xyz files for all of the catalysts in this work <br> intermediates_xyz contains xyz files for all of the catalysts in this work with each of the intermediates bound throughout the catalytic cycle