├── Generate_labeled_dataframe_including_ASEstructures.ipynb:

Generate the data frame for labeled structures (based on vdW-DF2)

├──MultipleFeaturizer-SHAP.ipynb:

This is the main notebook that generates the features that are finally used, and also this notebook train the proposed random forest model.

├──run_LowDimFinder_and_predict_using_ML_model.ipynb:

This JN performs the geometrical analysis using LowDimFinder and then uses the trained ML to make a prediction.

├──model:

This folder contains the pre-trained ML models.

├──lowdimfinder:

This folder contains the code used for geometrical analysis.

├── data

This folder contains all the data and structures used for training the ML model.

├── false-negatives structures

	This folder contains all the false-negative structures predicted with ML.

├── sample-structures

	This folder contains structures that are put as examples in the online tool.

├── structures_3D_xsf

	This folder contains all the 3d structures in xsf format.