Data for "Diastereoselective Self-Assembly of Low-Symmetry PdnL2n Nanocages through Coordination-Sphere Engineering"

In the following subdirectories are the input and outputs of cage and face analysis for: Published DOI: 10.1002/anie.202315451 Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data Note that all scripts are self-contained. There is some duplicate code between them. scripts: build_cages.py: Builds the Pd2L4 cage models. Some manual optimisation is assumed. Paths for xTB and GULP are set to my machine. All outputs are relative to working directory. build_dwall_triangles.py: Builds the Pd3L6 cage models. Some manual optimisation is assumed. Paths for xTB and GULP are set to my machine. All outputs are relative to working directory.