Supplementary data and scripts with "Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications"

All input scripts for the CCSD(T)-F12D reference calculations, the active learning loop for MLP training and TMMC simulations (specifically for MOF-303), as well as the trained MLP models for all levels of theory and all MOFs (MOF-303, MOF-333, MOF-LA2-1) and bulk water.