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| { | ||
| "model": { | ||
| "type": "spin", | ||
| "type_map": [ | ||
| "Ni", | ||
| "O" | ||
| ], | ||
| "descriptor": { | ||
| "type": "se_e2_a", | ||
| "sel": [ | ||
| 60, | ||
| 60 | ||
| ], | ||
| "rcut_smth": 5.4, | ||
| "rcut": 5.6, | ||
| "neuron": [ | ||
| 25, | ||
| 50, | ||
| 100 | ||
| ], | ||
| "resnet_dt": false, | ||
| "axis_neuron": 16, | ||
| "seed": 1, | ||
| "_comment": " that's all" | ||
| }, | ||
| "fitting_net": { | ||
| "neuron": [ | ||
| 240, | ||
| 240, | ||
| 240 | ||
| ], | ||
| "resnet_dt": true, | ||
| "seed": 1, | ||
| "_comment": " that's all" | ||
| }, | ||
| "data_stat_nbatch": 10, | ||
| "spin": { | ||
| "use_spin": [ | ||
| true, | ||
| false | ||
| ], | ||
| "virtual_scale": [ | ||
| 0.3140 | ||
| ], | ||
| "_comment": " that's all" | ||
| }, | ||
| "_comment": " that's all" | ||
| }, | ||
| "learning_rate": { | ||
| "type": "exp", | ||
| "decay_steps": 5000, | ||
| "start_lr": 0.001, | ||
| "stop_lr": 3.51e-8, | ||
| "_comment": "that's all" | ||
| }, | ||
| "loss": { | ||
| "type": "ener_spin", | ||
| "start_pref_e": 0.02, | ||
| "limit_pref_e": 1, | ||
| "start_pref_fr": 1000, | ||
| "limit_pref_fr": 1, | ||
| "start_pref_fm": 1000, | ||
| "limit_pref_fm": 1, | ||
| "_comment": " that's all" | ||
| }, | ||
| "training": { | ||
| "training_data": { | ||
| "systems": [ | ||
| "../data_reformat/data_0", | ||
| "../data_reformat/data_1" | ||
| ], | ||
| "batch_size": 3, | ||
| "_comment": "that's all" | ||
| }, | ||
| "validation_data": { | ||
| "systems": [ | ||
| "../data_reformat/data_2" | ||
| ], | ||
| "batch_size": 1, | ||
| "numb_btch": 3, | ||
| "_comment": "that's all" | ||
| }, | ||
| "numb_steps": 100000, | ||
| "seed": 10, | ||
| "disp_file": "lcurve.out", | ||
| "disp_freq": 100, | ||
| "save_freq": 10000, | ||
| "_comment": "that's all" | ||
| }, | ||
| "_comment": "that's all" | ||
| } |