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- notebooks
  - ._.DS_Store
    
    120 Bytes
  - ._CoCrFeNiMn_figures.ipynb
    
    220 Bytes
  - ._IrFeCoNiCu_figures.ipynb
    
    220 Bytes
  - ._IrFeCo_figures.ipynb
    
    220 Bytes
  - ._cantor_alloy_figures.ipynb
    
    220 Bytes
  - ._fig_data
    
    220 Bytes
  - ._learning_curves_figure.ipynb
    
    220 Bytes
  - ._review_figures.ipynb
    
    220 Bytes
  - ._si_figures.ipynb
    
    220 Bytes
  - fig_data
    - ._.DS_Store
      
      120 Bytes
    - ._CoCrFeMnNi_H_segr.csv
      
      220 Bytes
    - ._CoCrFeMnNi_averaged_positions.npy
      
      220 Bytes
    - ._CoCrFeMnNi_output_data.npy
      
      220 Bytes
    - ._CoCrFeMnNi_side_visualization.png
      
      220 Bytes
    - ._CoCrFeMnNi_sorted_output_data.npy
      
      220 Bytes
    - ._CoCrFeMnNi_surface_excess.npy
      
      220 Bytes
    - ._IrFeCoNiCu_averaged_positions.npy
      
      220 Bytes
    - ._IrFeCoNiCu_bulk_output_data.npy
      
      220 Bytes
    - ._IrFeCoNiCu_bulk_sorted_output_data.npy
      
      220 Bytes
    - ._IrFeCoNiCu_output_data.npy
      
      220 Bytes
    - ._IrFeCoNiCu_side_visualization.png
      
      220 Bytes
    - ._IrFeCoNiCu_sorted_output_data.npy
      
      220 Bytes
    - ._IrFeCoNiCu_surface_excess.npy
      
      220 Bytes
    - ._IrFeCo_111_output_data.npy
      
      220 Bytes
    - ._IrFeCo_111_sorted_output_data.npy
      
      220 Bytes
    - ._IrFeCo_averaged_positions.npy
      
      220 Bytes
    - ._IrFeCo_bulk_output_data.npy
      
      220 Bytes
    - ._IrFeCo_bulk_sorted_output_data.npy
      
      220 Bytes
    - ._IrFeCo_side_visualization.png
      
      220 Bytes
    - ._IrFeCo_surface_excess.npy
      
      220 Bytes
    - ._MAULANA2023_DISSOLVED_METALS_DATA.csv
      
      220 Bytes
    - ._alchemical_weights.npy
      
      220 Bytes
    - ._cantor_alloy_averaged_positions.npy
      
      220 Bytes
    - ._cantor_alloy_output_data.npy
      
      220 Bytes
    - ._cantor_alloy_side_visualizaton.png
      
      220 Bytes
    - ._cantor_alloy_sorted_output_data.npy
      
      220 Bytes
    - ._cantor_alloy_surface_excess.npy
      
      220 Bytes
    - ._dataset_A_sample.png
      
      220 Bytes
    - ._dataset_B_sample.png
      
      220 Bytes
    - ._dataset_C_sample.png
      
      220 Bytes
    - ._dataset_D_sample.png
      
      220 Bytes
    - ._dataset_O_sample.png
      
      220 Bytes
    - ._dft_nsp_vs_ml_absolute_energies.npy
      
      220 Bytes
    - ._dft_nsp_vs_ml_cleaving_energies.npy
      
      220 Bytes
    - ._dft_nsp_vs_ml_relaxation_energies.npy
      
      220 Bytes
    - ._dft_sp_vs_dft_nsp_cleaving_energies.npy
      
      220 Bytes
    - ._dft_sp_vs_dft_nsp_relaxation_energies.npy
      
      220 Bytes
    - ._elements_color_code.npy
      
      220 Bytes
    - ._fw_ow_training_curve.csv
      
      220 Bytes
    - ._models_errors_data.npy
      
      220 Bytes
    - ._models_predictions_data.npy
      
      220 Bytes
    - ._similarity_map.dat
      
      220 Bytes
    - ._surface_energies_convergence.npy
      
      220 Bytes
notebooks
- .DS_Store
  
  6.1 kB
- CoCrFeNiMn_figures.ipynb
  
  118.3 kB
- IrFeCoNiCu_figures.ipynb
  
  100.7 kB
- IrFeCo_figures.ipynb
  
  106.3 kB
- cantor_alloy_figures.ipynb
  
  312.6 kB
- fig_data
  - .DS_Store
    
    10.2 kB
  - CoCrFeMnNi_H_segr.csv
    
    594 Bytes
  - CoCrFeMnNi_averaged_positions.npy
    
    6.5 MB
  - CoCrFeMnNi_output_data.npy
    
    4.2 MB
  - CoCrFeMnNi_side_visualization.png
    
    258.9 kB
  - CoCrFeMnNi_sorted_output_data.npy
    
    4.2 MB
  - CoCrFeMnNi_surface_excess.npy
    
    843 Bytes
  - IrFeCoNiCu_averaged_positions.npy
    
    6.5 MB
  - IrFeCoNiCu_bulk_output_data.npy
    
    5.6 MB
  - IrFeCoNiCu_bulk_sorted_output_data.npy
    
    5.6 MB
  - IrFeCoNiCu_output_data.npy
    
    4.5 MB
  - IrFeCoNiCu_side_visualization.png
    
    264.5 kB
  - IrFeCoNiCu_sorted_output_data.npy
    
    4.5 MB
  - IrFeCoNiCu_surface_excess.npy
    
    843 Bytes
  - IrFeCo_111_output_data.npy
    
    5.8 MB
  - IrFeCo_111_sorted_output_data.npy
    
    5.8 MB
  - IrFeCo_averaged_positions.npy
    
    6.5 MB
  - IrFeCo_bulk_output_data.npy
    
    6.1 MB
  - IrFeCo_bulk_sorted_output_data.npy
    
    6.1 MB
  - IrFeCo_side_visualization.png
    
    264.4 kB
  - IrFeCo_surface_excess.npy
    
    685 Bytes
  - MAULANA2023_DISSOLVED_METALS_DATA.csv
    
    157 Bytes
  - alchemical_weights.npy
    
    1.7 kB
  - cantor_alloy_averaged_positions.npy
    
    41.5 MB
  - cantor_alloy_output_data.npy
    
    11.7 MB
  - cantor_alloy_side_visualizaton.png
    
    2.8 MB
  - cantor_alloy_sorted_output_data.npy
    
    11.7 MB
  - cantor_alloy_surface_excess.npy
    
    5.0 kB
  - dataset_A_sample.png
    
    142.9 kB
  - dataset_B_sample.png
    
    220.6 kB
  - dataset_C_sample.png
    
    168.0 kB
  - dataset_D_sample.png
    
    213.8 kB
  - dataset_O_sample.png
    
    120.4 kB
  - dft_nsp_vs_ml_absolute_energies.npy
    
    608 Bytes
  - dft_nsp_vs_ml_cleaving_energies.npy
    
    368 Bytes
  - dft_nsp_vs_ml_relaxation_energies.npy
    
    448 Bytes
  - dft_sp_vs_dft_nsp_cleaving_energies.npy
    
    368 Bytes
  - dft_sp_vs_dft_nsp_relaxation_energies.npy
    
    448 Bytes
  - elements_color_code.npy
    
    455 Bytes
  - fw_ow_training_curve.csv
    
    15.7 kB
  - models_errors_data.npy
    
    11.2 kB
  - models_predictions_data.npy
    
    16.6 MB
  - similarity_map.dat
    
    750 Bytes
  - surface_energies_convergence.npy
    
    256 Bytes
- learning_curves_figure.ipynb
  
  178.0 kB
- review_figures.ipynb
  
  251.4 kB
- si_figures.ipynb
  
  1.6 MB

notebooks.zip