Sample Data and Background

Sample data

Download data from the following link: Structure List .

Usage:

>>> import pandas as pd
>>> from pymatgen.core import Structure
>>> structures = pd.read_pickle("structures.pkl_pd")
>>> structure = structures[0]

>>> from mxene.core.mxenes import MXene
>>> structure = MXene.from_structure(structure)

Background

The Structure from pymatgen is one class to represent the crystal structure data, which contain all message of atoms and their sites. More details link: pymatgen Structure .

The class MXene from mxene is one sub-class Structure . Therefore, besides the same functions and properties of Structure, the MXene has more powerful and specialized function for 2D MXenes materials.