demo/nep_Cu/std_input.json

{
    "model_type": "NEP",
    "atom_type": [
        29
    ],
    "seed": 2023,
    "recover_train": true,
    "model": {
        "descriptor": {
            "cutoff": [
                6.0,
                6.0
            ],
            "n_max": [
                4,
                4
            ],
            "basis_size": [
                12,
                12
            ],
            "l_max": [
                4,
                2,
                1
            ]
        },
        "fitting_net": {
            "network_size": [
                40,
                1
            ]
        }
    },
    "optimizer": {
        "optimizer": "ADAM",
        "epochs": 30,
        "batch_size": 1,
        "print_freq": 10,
        "learning_rate": 0.001,
        "stop_lr": 3.51e-08,
        "stop_step": 1000000,
        "decay_step": 5000,
        "train_energy": true,
        "train_force": true,
        "train_virial": false,
        "start_pre_fac_force": 1000,
        "start_pre_fac_etot": 0.02,
        "start_pre_fac_virial": 50.0,
        "end_pre_fac_force": 1.0,
        "end_pre_fac_etot": 1.0,
        "end_pre_fac_virial": 1.0
    },
    "format": "pwmat/movement",
    "train_data": [
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/Cu/pwdata/0_300_MOVEMENT",
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/Cu/pwdata/1_500_MOVEMENT"
    ],
    "valid_data": [
        "/public/share/sugonhpcapp01/onestore/onedatasets/matchem/matpl/Cu/pwdata/valid_movement"
    ]
}