The definition of the method used to identify symmetry of crystal structure

[HegemonyTao]

Description

Hi developers, I am very curious about the method of analyzing the space group of the given crystal structure you have achieved. But when I tried to read the source code, I found that you had already encapsulated it into a pyd file, which made it difficult for me to understand how the method was implemented. Therefore, I would like to ask if it it possible to inform me of the specific method implementation and send it to my email address [email protected]

Specific methods

First, I try to use the following code to obtain the Space group of the structure from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer sp=SpacegroupAnalyzer(structure)

Then I checked the specific implementation of SpacegroupAnalyzer step by step and found that in the end, I couldn't find the definition of the following method from . import _spglib as spg

spg_ds = spg.dataset(
        lattice, positions, numbers, hall_number, symprec, angle_tolerance)

The definition of spg.dataset is as follows

def dataset(*args, **kwargs): # real signature unknown
    """ Dataset for crystal symmetry """
    pass

Therefore, if you could inform me of the implementation method of dataset, I would greatly appreciate it

[mkhorton]

Hi @HegemonyTao, the symmetry finding algorithms come via a third-party library called "spglib". The best way to understand this library is to read their paper:

https://arxiv.org/pdf/1808.01590.pdf

I hope this helps!

[HegemonyTao]

Hi @HegemonyTao, the symmetry finding algorithms come via a third-party library called "spglib". The best way to understand this library is to read their paper:

https://arxiv.org/pdf/1808.01590.pdf

I hope this helps!

Thanks a lot, it will be help!!!