README File For 'Supporting data for the journal article "Polar triptycene-based non-metal organic frameworks show enhanced hydrogen adsorption"'

Dataset DOI: TBC

Date that the file was created: XXXX, 2025

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GENERAL INFORMATION
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ReadMe Author: Roohollah Hafizi and Joseph Glover, University of Southampton

This dataset supports the publication:

AUTHORS: TBC
TITLE: "Polar triptycene-based non-metal organic frameworks show enhanced hydrogen adsorption"
JOURNAL: Journal of the American Chemical Society
PAPER DOI: TBC

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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: CC-BY


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DATA & FILE OVERVIEW
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File name	                           File content description
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MC_trajectories.zip                        A ZIP folder containing the MC trajectories generated by MLIP-MC methods
                                           and used in the analysis. It includes MC database trajectory files, 
                                           probability density maps in CUBE format, and convergence plots.

FHIaims_geometries.zip                     A ZIP folder containing the geometries of all investigated cases, 
                                           optimized using the FHI-aims code (PBE+D3, tight).

csp_data.zip:
    -TBr3_model1_voids.zip                 Shelx files of all crystal structures from CSP calculations of T.Br. 
                                           These were generated using one variant of the 3+ cation model.

    -TBr3_model2_voids.zip                 Shelx files of all crystal structures from CSP calculations of T.Br. 
                                           These were generated using one variant of the 3+ cation model.

    -TBr4_model1_voids.zip                 Shelx files of all crystal structures from CSP calculations of T.Br. 
                                           These were generated using one variant of the 4+ cation model.

    -TBr4_model2_voids.zip                 Shelx files of all crystal structures from CSP calculations of T.Br. 
                                           These were generated using one variant of the 4+ cation model.

    -TBr6_voids.zip                        Shelx files of all crystal structures from CSP calculations of T.Br. 
                                           These were generated using one variant of the 6+ cation model.

    -TCl6_voids.zip                        Shelx files of all crystal structures from CSP calculations of T.Cl. 
                                           These were generated using one variant of the 6+ cation model.
    
    -TBr3_model1_voids.csv                 A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Br. These were generated using one variant of the 3+ cation model.

    -TBr3_model2_voids.csv                 A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Br. These were generated using one variant of the 3+ cation model.

    -TBr4_model1_voids.csv                 A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Br. These were generated using one variant of the 4+ cation model.

    -TBr4_model2_voids.csv                 A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Br. These were generated using one variant of the 4+ cation model.

    -TBr6_voids.csv                        A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Br. These were generated using one variant of the 6+ cation model.

    -TCl6_voids.csv                        A CSV file containing the id, space group, density (g/cm^3), inter-molecular 
                                           energy (kJ/mol), pore-limiting diameter (Å), largest cavity diameter (Å), 
                                           largest cavity free sphere (Å), channel dimensionality and gravimetric surface 
                                           area (m^2/g) for each crystal structures generated from CSP calculations of 
                                           T.Cl. These were generated using one variant of the 6+ cation model.