magnetism-prediction

DFT-aided Machine Learning Search for Magnetism in Fe-based Bimetallic Chalcogenides https://doi.org/10.1038/s41598-023-30438-w

Install necessary packages form requirements.txt

Evaluate Final Model:

Run evaluate_model.py

Inside process_design_develop_code

Data Exploration

Notebook data_exploration_preprocessing.ipynb contains source code to prepare dataset for training models.

Model Training

Notebooks Models.ipynb and stacking.ipynb contain the code for training base and meta models.

Inside documentation

Generalized Algorithm Implementation

Notebook input_data_generator.ipynb contains code to generate inputs for desired chalcogenides' configuration.