Ligand-Shell Softness Directs Symmetry Transitions in Nanotripod Superstructures

This record contains data, scripts, simulation snapshots, and trajectory files associated with the publication “Ligand-Shell Softness Directs Symmetry Transitions in Nanotripod Superstructures.” The files support the analysis and visualization of hard-tripod packing calculations, tripod–tripod interaction potentials, coarse-grained self-assembly simulations, simulation-derived phase diagrams, and validation of the interaction potential reported in Figure 4 and Supplementary Figures S29–S33. File structure 4A Contains the Python script used to calculate the maximum packing density of hard nanotripods as a function of aspect ratio, corresponding to Figure 4a. 4B-SI30-32 Contains data and scripts for visualizing precomputed tripod–tripod interaction potentials, corresponding to Figure 4b and Supplementary Figures S30–S32. Files and folders: tripods_npz-tDesc/: Precomputed potential tables for nanotripods. 3d_potential_plot/: Interactive visualization of the anisotropic tripod–tripod interaction potential shown in Figure 4b. potential_visualization.ipynb: Jupyter Notebook for visualizing the potential tables in tripods_npz-tDesc/, corresponding to Figure 4b and Supplementary Figures S30–S32. 4C-J-SI33 Contains data and scripts for the coarse-grained self-assembly simulations and simulation-derived phase diagrams shown in Figure 4c–j and Supplementary Figure S33. Files and folders: wallpaper_analysis.py: Python script for assigning local wallpaper symmetry to nanotripod configurations. Requires the freud package. MUvsASP/: Final simulation snapshots used to construct the phase diagram at constant rmin, corresponding to Figure 4j and Supplementary Figure S33a. RvsASP/: Final simulation snapshots used to construct the phase diagram at constant μ, corresponding to Figure 4i and Supplementary Figure S33b. videos/: Trajectory videos of the simulations shown in Figure 4c–h. Final simulation snapshots and trajectories can be visualized with injavis. SI29 Contains data and scripts used to validate the interaction potential employed in the coarse-grained simulations. Files: mie_potential.ipynb: Jupyter Notebook used to test the inverse Mie transform against common potentials, corresponding to Supplementary Figure S29.