|
| 1 | +{ |
| 2 | + "with_distrib": false, |
| 3 | + "_comment": " model parameters", |
| 4 | + "model":{ |
| 5 | + "type": "polar", |
| 6 | + "type_map": ["O", "H"], |
| 7 | + "descriptor" :{ |
| 8 | + "type": "loc_frame", |
| 9 | + "sel_a": [16, 32], |
| 10 | + "sel_r": [30, 60], |
| 11 | + "rcut": 6.00, |
| 12 | + "axis_rule": [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0], |
| 13 | + "_comment": " default rule: []", |
| 14 | + "_comment": " user defined rule: for each type provides two axes, ", |
| 15 | + "_comment": " for each axis: (a_or_r, type, idx)", |
| 16 | + "_comment": " if type < 0, exclude type -(type+1)", |
| 17 | + "_comment": " for water (O:0, H:1) it can be", |
| 18 | + "_comment": " [0, 1, 0, 0, 1, 1, 0, 0, 0, 0, 1, 0]", |
| 19 | + "_comment": " that's all" |
| 20 | + }, |
| 21 | + "fitting_net": { |
| 22 | + "type": "wfc", |
| 23 | + "wfc_numb": 4, |
| 24 | + "sel_type": [0], |
| 25 | + "neuron": [100, 100, 100], |
| 26 | + "resnet_dt": true, |
| 27 | + "seed": 1, |
| 28 | + "_comment": " that's all" |
| 29 | + }, |
| 30 | + "_comment": " that's all" |
| 31 | + }, |
| 32 | + |
| 33 | + "learning_rate" :{ |
| 34 | + "type": "exp", |
| 35 | + "start_lr": 0.001, |
| 36 | + "decay_steps": 5000, |
| 37 | + "decay_rate": 0.95, |
| 38 | + "_comment": "that's all" |
| 39 | + }, |
| 40 | + |
| 41 | + "_comment": " traing controls", |
| 42 | + "systems": ["system"], |
| 43 | + "set_prefix": "set", |
| 44 | + "stop_batch": 1000000, |
| 45 | + "batch_size": [1], |
| 46 | + |
| 47 | + "seed": 1, |
| 48 | + |
| 49 | + "_comment": " display and restart", |
| 50 | + "_comment": " frequencies counted in batch", |
| 51 | + "disp_file": "lcurve.out", |
| 52 | + "disp_freq": 100, |
| 53 | + "numb_test": 10, |
| 54 | + "save_freq": 1000, |
| 55 | + "save_ckpt": "model.ckpt", |
| 56 | + "load_ckpt": "model.ckpt", |
| 57 | + "disp_training":true, |
| 58 | + "time_training":true, |
| 59 | + |
| 60 | + "_comment": "that's all" |
| 61 | +} |
| 62 | + |
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