Supplementary Data for Accelerated Percolation Path Identification in Twisted 2D Graphene

This dataset examines percolation pathways for 21 twist-angles of twisted bilayer graphene.
It contains the relaxed structure with charge density of the bilayers as CUBE files. These are stored in the folder "relaxed_cube_files". Additionally, the dataset contains the intermediate and final files of the workflow from the linked article.
These are:

the minima locations of the charge-density, stored in rectilinear coordinates (Transform by matrix multiplication with the computational unit cell divided by the cell lengths.) These are stored in "charge_density_minima" as NumPy '.npy' files.the migration graph, which describes the identified migration events of the charge density. The events are stored asymmetrically, i.e, i->j is stored (i < j), but not j->i, since they are the reverse of each other and thus trivial to reverse. These are stored in "migration_graphs" as JSON files.all the percolation paths of the electron density, identified using a periodic Dijkstra's algorithm, described in the journal article. They are sorted in order of increasing cost, and each path contains the minima indices, positions and transition states, and includes the total cost of the path. These are stored in "percolation_pathways" as JSON files.Lastly, the dataset contains the energies and relaxed positions computed with Density Functional Theory of the lowest cost path, both the stable sites along the path and the transition states between them. These are stored in "dft_neb_percolation_data" as ASE Trajectory files.
The DFT data, both the files in "relaxed_cube_files" and "dft_neb_percolation_data" was calculated using the [GPAW] [Ref. 2] software with [PBE] [Ref. 3] and [DFT-D3] [Ref. 4] as the functional. The rest of the data is generated using the method developed and presented in the related paper [Ref. 1].