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DPA-3.2-5M

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DPA-3.2-5M
File size: 2,395 Bytes 
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{
  "_comment": "that's all",
  "model": {
    "type_map": [
      "O",
      "H"
    ],
    "descriptor": {
      "type": "dpa3",
      "repflow": {
          "n_dim": 128,
          "e_dim": 64,
          "a_dim": 32,
          "nlayers": 24,
          "e_rcut": 6.0,
          "e_rcut_smth": 5.3,
          "e_sel": 1200,
          "a_rcut": 4.0,
          "a_rcut_smth": 3.5,
          "a_sel": 300,
          "axis_neuron": 4,
          "skip_stat": true,
          "a_compress_rate": 1,
          "a_compress_e_rate": 2,
          "a_compress_use_split": true,
          "update_angle": true,
          "smooth_edge_update": true,
          "edge_use_dist": true,
          "use_dynamic_sel": true,
          "sel_reduce_factor": 10.0,
          "use_env_envelope": true,
          "update_style": "res_residual",
          "update_residual": 0.1,
          "update_residual_init": "const"
      },
      "activation_function": "custom_silu:3.0",
      "precision": "float32",
      "use_tebd_bias": false,
      "concat_output_tebd": false
    },
    "fitting_net": {
      "neuron": [
          240,
          240,
          240
      ],
      "numb_fparam": 2,
      "default_fparam": [
          0.0,
          1.0
      ],
      "activation_function": "custom_silu:3.0",
      "resnet_dt": true,
      "precision": "float32",
      "dim_case_embd": 23,
      "seed": 1,
      "_comment": " that's all"
    },
    "_comment": " that's all"
  },
  "learning_rate": {
    "type": "exp",
    "decay_steps": 5000,
    "start_lr": 0.001,
    "stop_lr": 3e-5,
    "_comment": "that's all"
  },
  "loss": {
    "type": "ener",
    "start_pref_e": 0.2,
    "limit_pref_e": 20,
    "start_pref_f": 100,
    "limit_pref_f": 60,
    "start_pref_v": 0.02,
    "limit_pref_v": 1,
    "_comment": " that's all"
  },
  "training": {
    "stat_file": "./dpa3.hdf5",
    "training_data": {
      "systems": [
        "../data/data_0",
        "../data/data_1",
        "../data/data_2"
      ],
      "batch_size": 1,
      "_comment": "that's all"
    },
    "validation_data": {
      "systems": [
        "../data/data_3"
      ],
      "batch_size": 1,
      "_comment": "that's all"
    },
    "numb_steps": 1000000,
    "warmup_steps": 0,
    "gradient_max_norm": 5.0,
    "seed": 10,
    "disp_file": "lcurve.out",
    "disp_freq": 100,
    "save_freq": 2000,
    "_comment": "that's all"
  }
}