├── .github └── workflows │ ├── continuous_integration.yml │ └── docs.yml ├── .gitignore ├── 1_Tutorials ├── 0_water_pes_command_line_interface │ └── cli_tutorial.md ├── 1_water_pes_api │ ├── PES.dat │ ├── PES_data │ │ ├── 1 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 2 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 3 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 4 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 5 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 6 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 7 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 8 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 9 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 10 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 11 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 12 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 13 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 14 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 15 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 16 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 17 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 18 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 19 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 20 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 21 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 22 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 23 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 24 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 25 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 26 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 27 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 28 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 29 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 30 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 31 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 32 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 33 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 34 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 35 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 36 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 37 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 38 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 39 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 40 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 41 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 42 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 43 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 44 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 45 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 46 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 47 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 48 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 49 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 50 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 51 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 52 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 53 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 54 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 55 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 56 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 57 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 58 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 59 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 60 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 61 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 62 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 63 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 64 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 65 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 66 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 67 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 68 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 69 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 70 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 71 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 72 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 73 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 74 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ └── 75 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ ├── model1_data │ │ ├── PES.dat │ │ ├── compute_energy.py │ │ ├── hyperparameters │ │ ├── model.json │ │ ├── performance │ │ ├── test_set │ │ └── train_set │ ├── template.dat │ └── water_pes_api.ipynb └── 2_loading_external_datasets │ └── external_dataset_tutorial.md ├── 2_FAQ └── FAQ.md ├── 3_Keywords └── keywords.md ├── Examples ├── 1_water_api_example │ ├── gaussian_process │ │ ├── PES.dat │ │ ├── PES_data │ │ │ ├── 1 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 2 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 3 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 4 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 5 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 6 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 7 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 8 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 9 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 10 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 11 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 12 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 13 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 14 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 15 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 16 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 17 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 18 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 19 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 20 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 21 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 22 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 23 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 24 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 25 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 26 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 27 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 28 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 29 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 30 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 31 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 32 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 33 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 34 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 35 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 36 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 37 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 38 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 39 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 40 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 41 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 42 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 43 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 44 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 45 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 46 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 47 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 48 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 49 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 50 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 51 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 52 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 53 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 54 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 55 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 56 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 57 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 58 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 59 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 60 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 61 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 62 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 63 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 64 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 65 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 66 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 67 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 68 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 69 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 70 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 71 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 72 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 73 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ ├── 74 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ │ └── 75 │ │ │ │ ├── geom │ │ │ │ ├── input.dat │ │ │ │ ├── interatomics │ │ │ │ ├── output.dat │ │ │ │ └── timer.dat │ │ ├── build.py │ │ ├── model1_data │ │ │ ├── PES.dat │ │ │ ├── compute_energy.py │ │ │ ├── hyperparameters │ │ │ ├── model.json │ │ │ ├── performance │ │ │ ├── test_set │ │ │ └── train_set │ │ └── template.dat │ └── neural_network │ │ ├── PES.dat │ │ ├── PES_data │ │ ├── 1 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 2 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 3 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 4 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 5 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 6 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 7 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 8 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 9 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 10 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 11 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 12 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 13 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 14 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 15 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 16 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 17 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 18 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 19 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 20 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 21 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 22 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 23 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 24 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 25 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 26 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 27 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 28 │ │ │ ├── .output.dat.swp │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 29 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 30 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 31 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 32 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 33 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 34 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 35 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 36 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 37 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 38 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 39 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 40 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 41 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 42 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 43 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 44 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 45 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 46 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 47 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 48 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 49 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 50 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 51 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 52 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 53 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 54 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 55 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 56 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 57 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 58 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 59 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 60 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 61 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 62 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 63 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 64 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 65 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 66 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 67 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 68 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 69 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 70 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 71 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 72 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 73 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── 74 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ └── 75 │ │ │ ├── geom │ │ │ ├── input.dat │ │ │ ├── interatomics │ │ │ ├── output.dat │ │ │ └── timer.dat │ │ ├── build.py │ │ ├── model1_data │ │ ├── PES.dat │ │ ├── compute_energy.py │ │ ├── hyperparameters │ │ ├── model.pt │ │ ├── performance │ │ ├── test_set │ │ ├── train_set │ │ └── validation_set │ │ └── template.dat └── 2_water_command_line_interface │ ├── PES.dat │ ├── PES_data │ ├── 1 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 2 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 3 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 4 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 5 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 6 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 7 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 8 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 9 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 10 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 11 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 12 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 13 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 14 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 15 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 16 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 17 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 18 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 19 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 20 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 21 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 22 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 23 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 24 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 25 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 26 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 27 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 28 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 29 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 30 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 31 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 32 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 33 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 34 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 35 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 36 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 37 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 38 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 39 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 40 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 41 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 42 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 43 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 44 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 45 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 46 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 47 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 48 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 49 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 50 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 51 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 52 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 53 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 54 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 55 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 56 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 57 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 58 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 59 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 60 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 61 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 62 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 63 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 64 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 65 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 66 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 67 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 68 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 69 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 70 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 71 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 72 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 73 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 74 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 75 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 76 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 77 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 78 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 79 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 80 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 81 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 82 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 83 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 84 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 85 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 86 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 87 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 88 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 89 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 90 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 91 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 92 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 93 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 94 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 95 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 96 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 97 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 98 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── 99 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ └── 100 │ │ ├── geom │ │ ├── input.dat │ │ ├── interatomics │ │ ├── output.dat │ │ └── timer.dat │ ├── input.dat │ ├── model1_data │ ├── PES.dat │ ├── compute_energy.py │ ├── hyperparameters │ ├── model.json │ ├── performance │ ├── test_set │ └── train_set │ ├── model2_data │ ├── PES.dat │ ├── compute_energy.py │ ├── hyperparameters │ ├── model.pt │ ├── performance │ ├── test_set │ └── train_set │ └── template.dat ├── LICENSE ├── README.md ├── docs ├── Makefile ├── make.bat ├── requirements.yml └── source │ ├── _static │ └── peslearn.png │ ├── community │ ├── community.rst │ ├── contribute.rst │ └── support.rst │ ├── conf.py │ ├── develop │ └── dev_docs.rst │ ├── guides │ ├── api.rst │ ├── cli.rst │ ├── data_gen.rst │ ├── examples.rst │ ├── ext_data.rst │ ├── faq.rst │ ├── gp_ex.rst │ ├── guide.rst │ ├── krr_ex.rst │ ├── nn_ex.rst │ ├── pes.rst │ ├── plot.png │ └── tutorials.rst │ ├── index.rst │ ├── reference │ └── keywords.rst │ └── started │ ├── installation.rst │ └── main.rst ├── peslearn ├── __init__.py ├── constants.py ├── datagen │ ├── __init__.py │ ├── configuration_space.py │ ├── molecule.py │ ├── outputfile.py │ └── template.py ├── driver.py ├── input_processor.py ├── lib │ ├── A2 │ │ ├── __init__.py │ │ └── output.py │ ├── A2B │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2C │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2C2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2C2D │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2C2D2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2C2DE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2CD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2CDE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2B2CDEF │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2BC │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2BCD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2BCDE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2BCDEF │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A2BCDEFG │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2C │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2C2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2C2D │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2CD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B2CDE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B3 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B3C │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3B3CD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3BC │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3BCD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3BCDE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A3BCDEF │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4B │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4B2 │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4B2C │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4B2CD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4B3C │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4BC │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4BCD │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── A4BCDE │ │ ├── __init__.py │ │ ├── output.py │ │ └── singular.inp │ ├── __init__.py │ ├── induced_permutations.py │ └── path.py ├── ml │ ├── __init__.py │ ├── data_sampler.py │ ├── gaussian_process.py │ ├── kernel_ridge_reg.py │ ├── model.py │ ├── neural_network.py │ └── preprocessing_helper.py └── utils │ ├── __init__.py │ ├── geometry_transform_helper.py │ ├── parsing_helper.py │ ├── permutation_helper.py │ ├── printing_helper.py │ └── regex.py ├── pyproject.toml ├── setup.py └── tests ├── datafiles ├── H2CO.dat ├── H2O.dat ├── input_zmat_1 ├── molpro_water_gradient ├── qchem_water_gradient └── xyz_template ├── test_input_processor.py ├── test_models.py ├── test_molecule.py ├── test_outputfile.py └── test_template.py /.github/workflows/continuous_integration.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CCQC/PES-Learn/HEAD/.github/workflows/continuous_integration.yml -------------------------------------------------------------------------------- /.github/workflows/docs.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/CCQC/PES-Learn/HEAD/.github/workflows/docs.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 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