demo/water_se_e2_a_pt/input_torch.json

{
  "model": {
    "type_map": [
      "O",
      "H"
    ],
    "descriptor": {
      "type": "se_e2_a",
      "sel": [
        46,
        92
      ],
      "rcut_smth": 0.5,
      "rcut": 6.0,
      "neuron": [
        25,
        50,
        100
      ],
      "resnet_dt": false,
      "axis_neuron": 16,
      "type_one_side": true,
      "seed": 1,
      "_comment": " that's all"
    },
    "fitting_net": {
      "neuron": [
        240,
        240,
        240
      ],
      "resnet_dt": true,
      "seed": 1,
      "_comment": " that's all"
    },
    "data_stat_nbatch": 20,
    "_comment": " that's all"
  },
  "learning_rate": {
    "type": "exp",
    "decay_steps": 5000,
    "start_lr": 0.001,
    "stop_lr": 3.51e-08,
    "_comment": "that's all"
  },
  "loss": {
    "type": "ener",
    "start_pref_e": 0.02,
    "limit_pref_e": 1,
    "start_pref_f": 1000,
    "limit_pref_f": 1,
    "_comment": " that's all"
  },
  "training": {
    "stat_file": "./se_e2_a.hdf5",
    "training_data": {
      "systems": [
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/dp/water/data_0",
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/dp/water/data_1",
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/dp/water/data_2"
      ],
      "batch_size": 4,
      "_comment": "that's all"
    },
    "validation_data": {
      "systems": [
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/dp/water/data_3"
      ],
      "batch_size": 4,
      "numb_btch": 3,
      "_comment": "that's all"
    },
    "numb_steps": 10000,
    "seed": 10,
    "disp_file": "lcurve.out",
    "disp_freq": 1000,
    "save_freq": 10000,
    "_comment": "that's all"
  },
  "_comment": "that's all"
}