README.txt * database_zeopp.aiida contains all the zeo++ calculations that were used to select the structures for the study * database_tc_test.aiida contains all the raspa calculations for loadings and henry coefficients, with and without tail-corrections at different cutoffs * aiida_scripts.zip contains the AiiDA workchain used for this study as well as the runscripts for this workchain: * run_tailcorrection_check_workchain.py is the runscript for the main workchain * submit_zeopp.py is the runscript we used to submit zeo++ calculations * tailcorrection_workchain.py is the main AiiDA workchain we used for the study * tailcorrection_workchain_blocket_pocket.py contains the same steps as the previous workchain but also uses blocked pockets.