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 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].本数据集针对21种扭转角的双层扭转石墨烯（twisted bilayer graphene）的渗流路径展开研究。数据集包含以CUBE文件格式存储的双层体系电荷密度弛豫结构，相关文件存储于"relaxed_cube_files"文件夹中。 此外，本数据集还包含关联文章所述工作流的中间与最终产物文件，具体如下： 1. 电荷密度极小值位点数据：以直角坐标系存储，需通过与计算晶胞除以晶胞长度所得矩阵相乘完成坐标变换，以NumPy的".npy"格式文件存储于"charge_density_minima"文件夹中。 2. 迁移图数据：用于描述已识别的电荷密度迁移事件。该类事件以非对称方式存储，即仅保存i→j形式的迁移条目，因j→i为其逆过程，仅需简单反转即可获取反向事件，无需重复存储，以JSON格式文件存储于"migration_graphs"文件夹中。 3. 基于周期性迪杰斯特拉（Dijkstra）算法识别的全部电子密度渗流路径，相关细节已发表于期刊文章中。所有路径按路径总成本升序排列，每条路径包含极小值点索引、位置与过渡态信息，并标注了路径总代价，以JSON格式文件存储于"percolation_pathways"文件夹中。 最后，本数据集还包含基于密度泛函理论（Density Functional Theory, DFT）计算得到的最低成本渗流路径的能量与弛豫位置数据，涵盖路径上的稳定位点以及相邻位点间的过渡态，以原子模拟环境（Atomic Simulation Environment, ASE）轨迹文件格式存储于"dft_neb_percolation_data"文件夹中。 本数据集内"relaxed_cube_files"与"dft_neb_percolation_data"中的DFT数据，均采用GPAW软件[参考文献2]结合PBE泛函[参考文献3]与DFT-D3色散校正方案[参考文献4]计算得到。其余数据则通过相关论文[参考文献1]中提出的方法生成。