13

Here I provide an example with my own python scripts to realize your purpose rather than using Pymatgen (You can save data firstly with Pymatgen and plot with python). I assume that you can perform correctly the band and dos calculations with the VASP code. The example I pick up is the monolayer FM NiBr$_2$ and the final result is the following: Example ...


11

If the crystal unit cell is in a format readable by ASE, then you can use code that looks approximately like so: from ase.io import read atoms = read("myfilename.xyz") bandpath = atoms.cell.bandpath() This bandpath object will have the relevant attributes to play with (kpoint coordinates, special point labels, special point coordinates, etc). ...


8

If you are really interested in learning how to generate the path, I strongly advice you to avoid using any automatic tool like suggested in previous answers. In the Wiki page entitle Brillouin zone you can find the first Brillouin zone for each one of the Bravais lattice. This Wiki is based on the following paper: Setyawan, Wahyu; Curtarolo, Stefano (2010)....


8

As Thomas mentioned, there are tools from Materials Project that we use for structure similarity. See for example this paper, with code available in pymatgen. This works by creating local environment "fingerprints" (e.g. octahedral, tetrahedral sites, etc.) and creating a distance between structures based on this. Other that this, one method I'm ...


7

Not sure what your input files are, but there's a technique based on spherical harmonics that is relevant described here: High Throughput Profiling of Molecular Shapes in Crystals https://doi.org/10.1038/srep22204 The spherical harmonics approximate the shape of the electron distribution. They are then made rotationally invariant, and result in a descriptor ...


6

Oddly, despite the name, the class doesn't specifically implement any methods to do iteration directly on the object to access the structures. You can see in the source code, you can see the class doesn't have an __iter__ or __getitem__ method. However, it does have attributes ordered_structures and ordered_structures_origin, which are lists of structures ...


5

I suspect this is not an error, but just an issue with how you are trying to print it. The enumerator object is an object, so when you print it attempts to give you information about the enumerator and not the actually enumeration. You can try to convert it to a list first, then print the enumeration. This still might be difficult however to read, so you ...


4

Pymatgen can definitely do what you are asking for. You can find several algorithms under the pymatgen.symmetry.kpath module here. I include a minimal example below using the new method from Munro et al. implemented in Pymatgen: from pymatgen.core import Structure from pymatgen.symmetry.kpath import KPathLatimerMunro struc = Structure.from_file('myfilename....


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