input_v2_compat.json 1.86 KB
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{
    "_comment": "that's all",
    "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,
            "seed": 1,
            "precision": "float32",
            "_comment": " that's all"
        },
        "fitting_net": {
            "neuron": [
                240,
                240,
                240
            ],
            "resnet_dt": true,
            "seed": 1,
            "_comment": " that's all"
        },
        "_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,
        "start_pref_v": 0,
        "limit_pref_v": 0,
        "_comment": " that's all"
    },
    "training": {
        "training_data": {
            "systems": [
                "data/data_0/",
                "data/data_1/",
                "data/data_2/"
            ],
            "batch_size": "auto",
            "_comment": "that's all"
        },
        "validation_data": {
            "systems": [
                "data/data_3"
            ],
            "batch_size": 1,
            "numb_btch": 3,
            "_comment": "that's all"
        },
        "numb_steps": 1000000,
        "seed": 10,
        "disp_file": "lcurve.out",
        "disp_freq": 100,
        "save_freq": 1000,
        "_comment": "that's all"
    }
}