water_smth.json

{
    "_comment": " model parameters",
    "use_smooth":	true,
    "sel_a":		[46, 92],
    "rcut_smth":	5.80,
    "rcut":		6.00,
    "filter_neuron":	[25, 50, 100],
    "filter_resnet_dt":	false,
    "axis_neuron":	16,
    "fitting_neuron":	[240, 240, 240],
    "fitting_resnet_dt":true,
    "coord_norm":	true,
    "type_fitting_net":	false,

    "_comment": " traing controls",
    "systems":		["../data/water/"],
    "set_prefix":	"set",    
    "stop_batch":	1000000,
    "batch_size":	1,
    "start_lr":		0.005,
    "decay_steps":	5000,
    "decay_rate":	0.95,

    "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,

    "seed":		1,

    "_comment": " display and restart",
    "_comment": " frequencies counted in batch",
    "disp_file":	"lcurve.out",
    "disp_freq":	100,
    "numb_test":	10,
    "save_freq":	1000,
    "save_ckpt":	"model.ckpt",
    "load_ckpt":	"model.ckpt",
    "disp_training":	true,
    "time_training":	true,
    "profiling":	false,
    "profiling_file":	"timeline.json",

    "_comment":		"that's all"
}