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ikram-model

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ikram-model
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{
  "model": {
    "type_map": [
      "C",
      "N",
      "P"
    ],
    "descriptor": {
      "type": "se_e2_a",
      "sel": [
        21,
        11,
        32
      ],
      "rcut_smth": 6.5,
      "rcut": 7.0,
      "neuron": [
        25,
        50,
        100
      ],
      "resnet_dt": false,
      "axis_neuron": 16,
      "seed": 1
    },
    "fitting_net": {
      "neuron": [
        240,
        240,
        240
      ],
      "resnet_dt": true,
      "seed": 1
    }
  },
  "learning_rate": {
    "type": "exp",
    "decay_steps": 50000,
    "start_lr": 0.001,
    "stop_lr": 3.51e-08
  },
  "loss": {
    "type": "ener",
    "start_pref_e": 0.02,
    "limit_pref_e": 1,
    "start_pref_f": 1000,
    "limit_pref_f": 1,
    "start_pref_v": 0,
    "limit_pref_v": 0
  },
  "training": {
    "training_data": {
      "systems": [
        "training_data/"
      ],
      "batch_size": 8,
      "auto_prob": "prob_sys_size"
    },
    "validation_data": {
      "systems": [
        "validation_data/"
      ],
      "batch_size": 8,
      "numb_btch": 1
    },
    "numb_steps": 500000,
    "seed": 1,
    "disp_file": "lcurve.out",
    "disp_freq": 1000,
    "save_freq": 10000
  }
}