Dataset for "An approach for the pore-centred description of adsorption in hierarchical porous materials"

Supporting dataset for: “An approach for the pore-centred description of adsorption in hierarchical porous materials”, J. D. Evans, 2022

Contains:

structures: Structural models used in YAFF .chk format.

code: All the code used to generate the pore distributions, adsorption simulations and analysis.

geometricporosity: Output from zeo++ used in this analysis.

porestructure: Pore size distribution probes labeled by Pr, Nd, Pm.

clustering: Metadata produced from the clustering analysis.

porecenters: Locations of the pore centres combined with the 

structure in CIF format, where each pore is labeled by Pr, Nd, Pm.

adsorption: Results of Ar simulation at 87K.