This repository contains classifiers that have been trained to predict whether certain fully-coordinated phosphorus in a quantum dot crystal structure are associated with structural trap states. If you're curious, check out the paper! (arXiv:2505.22419)
models/: Contains (.pkl) trained scikit-learn model files.
run_model.py: A simple python script to load a chosen model, select the appropriate set of features, and run the model to make and save predictions.
README.txt: This file.
python3 run_model.py -d my_data.csv -m models/gbt_all_p4c_all_features.pkl -o predictions.npy
Ensure that you use the correct input data format (see below).
The models expect data in excel or csv format with specific columns. More details on the requisite features can be found in the SI of the paper. (arXiv:2505.22419)
Required Columns:
- Participation Ratio (float)
- State Energy (eV) (float)
- Gating Participation Ratio (float)
- Total Under-Coordinated Cation Alpha (float)
- Total Fully-Coordinated Cation Alpha (float)
- Total Under-Coordinated Anion Alpha (float)
- Total Fully-Coordinated Anion Alpha (float)
- Total Ligand Alpha (float)
- Energy from HOMO (eV) (float)
- HOMO Energy (eV) (float)
- Cuboctahedral? (int)
- Total # Cations (int)
- Total # Anions (int)
- Total # Ligand (int)
- Total # Atoms (int)
- Fraction of Cations that are In (int)
- Total Charge (int)
- HOMO-LUMO Gap (eV) (float)
- Quantum Confined State? (int)
- Total Dipole Moment (float)
- Total Under-Coordinated Traps in QD (int)
- Center Alpha (float)
- Center Mulliken (float)
- Center Mulliken Relative to Element Average (float)
- Center Lowdin in State (float)
- Center Total Lowdin (float)
- Center Total Lowdin Relative to Element Average (float)
- Center Dipole Overlap (float)
- Tetrahedral Absolute Error (float)
- Tetrahedral Squared Error (float)
- SeeSaw Absolute Error (float)
- SeeSaw Squared Error (float)
- Bond Angle 1 (float)
- Bond Angle 2 (float)
- Bond Angle 3 (float)
- Bond Angle 4 (float)
- Bond Angle 5 (float)
- Bond Angle 6 (float)
- Relative Bond Length 1 (float)
- Relative Bond Length 2 (float)
- Relative Bond Length 3 (float)
- Relative Bond Length 4 (float)
- Neighbor 0 Coordination Number (int)
- Neighbor 0 Distance to Center (float)
- Neighbor 1 Coordination Number (int)
- Neighbor 1 Distance to Center (float)
- Neighbor 2 Coordination Number (int)
- Neighbor 2 Distance to Center (float)
- Neighbor 3 Coordination Number (int)
- Neighbor 3 Distance to Center (float)
Ezra Alexander