DeePMD-Codes/input.json at main · Hashan-Peiris/DeePMD-Codes · GitHub

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{
    "_comment": "that's all",
    "model": {
        "type_map": [
            "B",
            "C",
			"Ca",
			"F",
			"H",
			"O"
        ],
        "descriptor": {
            "type": "se_e2_a",
            "sel": "auto",
            "rcut_smth": 0.5,
            "rcut": 6.0,
            "neuron": [
                25,
                50,
                100
            ],
            "resnet_dt": false,
            "axis_neuron": 16,
            "seed": 1,
            "_comment": " that's all"
        },
        "fitting_net": {
            "neuron": [
                240,
                240,
                240,
                240
            ],
            "resnet_dt": false,
            "seed": 1,
            "_comment": " that's all"
        },
        "_comment": " that's all"
    },
    "learning_rate": {
        "type": "exp",
        "decay_steps": 1000,
        "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": [
                "../../../../../1.DATA/train/1",
                "../../../../../1.DATA/train/2",
                "../../../../../1.DATA/train/3",
                "../../../../../1.DATA/train/4",
                "../../../../../1.DATA/train/5",
                "../../../../../1.DATA/train/6",
                "../../../../../1.DATA/train/7",
                "../../../../../1.DATA/train/8",
                "../../../../../1.DATA/train/11",
                "../../../../../1.DATA/train/12",
                "../../../../../1.DATA/train/13",
                "../../../../../1.DATA/train/14",
                "../../../../../1.DATA/train/15",
                "../../../../../1.DATA/train/16",
                "../../../../../1.DATA/train/17",
                "../../../../../1.DATA/train/18",
                "../../../../../1.DATA/train/19",
                "../../../../../1.DATA/train/20"
            ],
            "batch_size": "auto",
            "_comment": "that's all"
        },
        "validation_data": {
            "systems": [
                "../../../../../1.DATA/validate/1",
                "../../../../../1.DATA/validate/2",
                "../../../../../1.DATA/validate/3",
                "../../../../../1.DATA/validate/4",
                "../../../../../1.DATA/validate/5",
                "../../../../../1.DATA/validate/6",
                "../../../../../1.DATA/validate/7",
                "../../../../../1.DATA/validate/8",
                "../../../../../1.DATA/validate/11",
                "../../../../../1.DATA/validate/12",
                "../../../../../1.DATA/validate/13",
                "../../../../../1.DATA/validate/14",
                "../../../../../1.DATA/validate/15",
                "../../../../../1.DATA/validate/16",
                "../../../../../1.DATA/validate/17",
                "../../../../../1.DATA/validate/18",
                "../../../../../1.DATA/validate/19",
                "../../../../../1.DATA/validate/20"
            ],
            "batch_size": "auto",
            "numb_btch": 20,
            "_comment": "that's all"
        },

        "numb_steps": 2000000,
        "seed": 10,
        "disp_file": "lcurve.out",
        "disp_freq": 1000,
        "save_freq": 20000,

        "save_ckpt": "model.ckpt",
        "max_ckpt_keep": 20,

        "change_bias_after_training": true,
        "disp_training": true,
        "time_training": true,

        "profiling": false,
        "profiling_file": "timeline.json",
        "enable_profiler": false,
        "tensorboard": true,
        "tensorboard_log_dir": "log",
        "tensorboard_freq": 1000,

        "opt_type": "Adam",
		"_comment":	"that's all"
    }
}