This repository contains all the pythonic file and data files required for performing ML mapping approach to predict the electric field gradient tensors from the Kohn-Sham Fock operator, density, and atomic orbital overlap matrices.
The tree of the files is as follows:
.
├── 1_generate_data
│ ├── 1_Na
│ │ ├── Na_atomic_guess_density.npy
│ │ ├── Na_atomic_guess_ham.npy
│ │ ├── Na_atomic_guess_overlap.npy
│ │ ├── Na_ref_efg.npy
│ │ ├── Na_xtb_guess_density.npy
│ │ ├── Na_xtb_guess_ham.npy
│ │ ├── Na_xtb_guess_overlap.npy
│ │ ├── run_calc.py
│ │ ├── submit_template.slm
│ │ └── xtb.inp
│ ├── 2_I
│ │ ├── I_atomic_guess_density.npy
│ │ ├── I_atomic_guess_ham.npy
│ │ ├── I_atomic_guess_overlap.npy
│ │ ├── I_ref_efg.npy
│ │ ├── I_xtb_guess_densities.npy
│ │ ├── I_xtb_guess_density.npy
│ │ ├── I_xtb_guess_ham.npy
│ │ ├── I_xtb_guess_hams.npy
│ │ ├── I_xtb_guess_overlap.npy
│ │ ├── I_xtb_guess_overlaps.npy
│ │ ├── run_calc.py
│ │ ├── submit_template.slm
│ │ └── xtb.inp
│ ├── 3_Cs
│ │ ├── Cs_atomic_guess_density.npy
│ │ ├── Cs_atomic_guess_ham.npy
│ │ ├── Cs_atomic_guess_overlap.npy
│ │ ├── Cs_ref_efg.npy
│ │ ├── Cs_xtb_guess_density.npy
│ │ ├── Cs_xtb_guess_ham.npy
│ │ ├── Cs_xtb_guess_overlap.npy
│ │ ├── run_calc.py
│ │ ├── submit_template.slm
│ │ └── xtb.inp
│ └── extract_data.py
├── 2_ml_mapping
│ └── ml_mapping.ipynb
├── 3_dynpy_calc
│ └── compute_properties.py
├── LICENSE
└── README.md
6 directories, 38 files