Welcome to mxene’s documentation!

This software mxene is one toolkit for MXene material generation, calculation and analysis.

mxene mainly includes some tools for batch generation of MXene structures and crystal structure feature extraction, aiming to achieve data mining in universities. In addition, mxene can also be used to check the rationality of vasp calculation process and results.

Using this software, you could:

1. Generate initial various kinds MXene structure and relevant VASP input.

2. Monitor VASP calculation processing.

3. Organize MXene data.

4. Extract structure features from crystal structure.

Install:

pip install mxene

Install configuration:

Before first using, we recommend using the following methods to generate the configuration file.

>>> from mxene.conf_files import write_batch
>>> write_batch()

Indices and tables

• Index

• Module Index

• Search Page