2dmatsci / ml_raman_tblg

Code and data for the paper ACS Applied Nano Materials 5, 1356-1366, 2022 doi:10.1021/acsanm.1c03928

Machine Learning Raman tBLG

This repository holds the example code and reduced dataset to determine the twist angle of twisted bilayer graphene (tBLG) from its Raman spectrum. The code is a functional version of that used in the published paper (ACS Applied Nano Materials 5, 1356-1366, 2022 doi:10.1021/acsanm.1c03928).

Usage

Start ml_raman_tblg.py with the arguments "train" or "predict":

• For training the file containing the training dataset must be specified (train_dataset.csv) along with the desired ML algorithm and scaler (ml_raman_tblg.py train -h for help on usage). The trained model will be saved in a file.
• For predicting, the files with the saved trained model and the dataset to predict must be provided (ml_raman_tblg.py predict -h for help on usage).

All the output files will be saved in the "results" folder.

For testing purposes, the complete training dataset (train_dataset.csv) is included, along with the datasets from figures 4d and 4g of ACS Applied Nano Materials 5, 1356-1366, 2022 doi:10.1021/acsanm.1c03928.

License

All code found and data in this repository is licensed under GPL v3

Copyright 2022 Pablo Solís-Fernández

This file is part of Machine Learning Raman tBLG

Machine Learning Raman tBLG is free software: you can redistribute it and/or
modify it under the terms of the GNU General Public License as published by the
Free Software Foundation, either version 3 of the License, or (at your option)
any later version.

Machine Learning Raman tBLG is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License for
more details.

You should have received a copy of the GNU General Public License
along with Machine Learning Raman tBLG. If not, see <http://www.gnu.org/licenses/>.

Requirements

• Scikit-learn 1.0
• Pandas 1.2.4

Citations

The detailed results are provided in the following paper:

• "Machine Learning Determination of the Twist Angle of Bilayer Graphene: Implications for Twisted van der Waals Heterostructures", P. Solís-Fernández and H. Ago, ACS Applied Nano Materials 5, 1356-1366, 2022 doi:10.1021/acsanm.1c03928.

If you find this useful, please consider citing the paper in your research.