├── LICENSE.md ├── README.md ├── assets ├── homo_lumo.gif ├── polarizability.gif └── smile_mosaic.png ├── huxel ├── __init__.py ├── beta_functions.py ├── comb_benzene.py ├── data │ ├── lr_params.npy │ ├── params_opt_homo_lumo.npy │ └── params_opt_polarizability.npy ├── data_utils.py ├── huckel.py ├── minimize.py ├── molecule.py ├── optimization_inversemol.py ├── parameters.py ├── test.py └── utils.py ├── molecules ├── data │ ├── smile1_AdjacencyMatrix.npy │ ├── smile2_AdjacencyMatrix.npy │ ├── smile3_AdjacencyMatrix.npy │ ├── smile4_AdjacencyMatrix.npy │ ├── smile5_AdjacencyMatrix.npy │ ├── smile6_AdjacencyMatrix.npy │ ├── smile7_AdjacencyMatrix.npy │ ├── smile8_AdjacencyMatrix.npy │ ├── smiles1.xyz │ ├── smiles1_woH_wX.txt │ ├── smiles2.xyz │ ├── smiles2_woH_wX.txt │ ├── smiles3.xyz │ ├── smiles3_woH_wX.txt │ ├── smiles4.xyz │ ├── smiles4_woH_wX.txt │ ├── smiles5.xyz │ ├── smiles5_woH_wX.txt │ ├── smiles6.xyz │ ├── smiles6_woH_wX.txt │ ├── smiles7.xyz │ ├── smiles7_woH_wX.txt │ ├── 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