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 without blocked pores
* database_blocked_pockets.aiida  contains all the raspa calculations for loadings and Henry coefficients, with and without tail-corrections at different cutoffs with blocked pores
* database_alkanes.aiida contains the simulations of the Henry coefficients of alkanes in some archetypal materials.
* 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. 
    * henry_workchain.py contains the workchain used for the study of Henry coefficients of alkanes. As discussed in the Supporting Information.