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  • scripts: bash scripts used to transform original data to generate outputs here
  • generated_files: intermediate statistics and files generated by the scripts
  • images: Final graphs and rendered molecular and free volume scene images shown below
  • original_files: original input params and sample configuration

Original polystyrene example

PS

Cavities in sample

PS_just_cav

Sample plus cavities

PS_plus_cav

Cavity size distribution, count vs. volume

count_vs_volume

Cavity size distribution, count vs. diameter

count_vs_diameter

Cavity clusters, number of clusters vs. span

cluster_count_vs_span

Cavity size distribution, volume vs. radius

volume_vs_radius

Cavity cluster distribution, number of clusters vs. radius of gyration

cluster_count_vs_rog

Cavity clusters, number vs. surface area

cluster_count_vs_surface_area

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