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input.json
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input.json
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{
"_comment1": " model parameters",
"model": {
"type_map": [
"O",
"H"
],
"descriptor": {
"type": "se_atten_v2",
"sel": 120,
"rcut_smth": 0.50,
"rcut": 6.00,
"neuron": [
25,
50,
100
],
"resnet_dt": false,
"axis_neuron": 16,
"seed": 1,
"attn": 128,
"attn_layer": 2,
"attn_dotr": true,
"attn_mask": false,
"precision": "float64",
"_comment2": " that's all"
},
"fitting_net": {
"neuron": [
240,
240,
240
],
"resnet_dt": true,
"precision": "float64",
"seed": 1,
"_comment3": " that's all"
},
"_comment4": " that's all"
},
"learning_rate": {
"type": "exp",
"decay_steps": 5000,
"start_lr": 0.001,
"stop_lr": 3.51e-8,
"_comment5": "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,
"_comment6": " that's all"
},
"training": {
"training_data": {
"systems": [
"../data/data_0/",
"../data/data_1/",
"../data/data_2/"
],
"batch_size": "auto",
"_comment7": "that's all"
},
"validation_data": {
"systems": [
"../data/data_3"
],
"batch_size": 1,
"numb_btch": 3,
"_comment8": "that's all"
},
"numb_steps": 1000000,
"seed": 10,
"disp_file": "lcurve.out",
"disp_freq": 100,
"save_freq": 1000,
"_comment9": "that's all"
},
"_comment10": "that's all"
}