| { |
| "_comment": "that's all", |
| "model": { |
| "type_map": [ |
| "O", |
| "H" |
| ], |
| "descriptor": { |
| "type": "dpa3", |
| "repflow": { |
| "n_dim": 128, |
| "e_dim": 64, |
| "a_dim": 32, |
| "nlayers": 6, |
| "e_rcut": 6.0, |
| "e_rcut_smth": 5.3, |
| "e_sel": 1200, |
| "a_rcut": 4.0, |
| "a_rcut_smth": 3.5, |
| "a_sel": 300, |
| "axis_neuron": 4, |
| "skip_stat": true, |
| "a_compress_rate": 1, |
| "a_compress_e_rate": 2, |
| "a_compress_use_split": true, |
| "update_angle": true, |
| "smooth_edge_update": true, |
| "edge_use_dist": true, |
| "use_dynamic_sel": true, |
| "sel_reduce_factor": 10.0, |
| "use_env_envelope": true, |
| "update_style": "res_residual", |
| "update_residual": 0.1, |
| "update_residual_init": "const", |
| "sequential_update": true |
| }, |
| "add_chg_spin_ebd": true, |
| "default_chg_spin": [ |
| 0.0, |
| 1.0 |
| ], |
| "activation_function": "silut:3.0", |
| "precision": "float32", |
| "use_tebd_bias": false, |
| "concat_output_tebd": false |
| }, |
| "fitting_net": { |
| "neuron": [ |
| 240, |
| 240, |
| 240 |
| ], |
| "activation_function": "silut:3.0", |
| "resnet_dt": true, |
| "precision": "float32", |
| "dim_case_embd": 23, |
| "seed": 1, |
| "_comment": " that's all" |
| }, |
| "_comment": " that's all" |
| }, |
| "learning_rate": { |
| "type": "exp", |
| "decay_steps": 5000, |
| "start_lr": 0.001, |
| "stop_lr": 3e-05, |
| "_comment": "that's all" |
| }, |
| "loss": { |
| "type": "ener", |
| "start_pref_e": 0.2, |
| "limit_pref_e": 20, |
| "start_pref_f": 100, |
| "limit_pref_f": 60, |
| "start_pref_v": 0.02, |
| "limit_pref_v": 1, |
| "_comment": " that's all" |
| }, |
| "training": { |
| "stat_file": "./dpa3.hdf5", |
| "training_data": { |
| "systems": [ |
| "../data/data_0", |
| "../data/data_1", |
| "../data/data_2" |
| ], |
| "batch_size": 1, |
| "_comment": "that's all" |
| }, |
| "validation_data": { |
| "systems": [ |
| "../data/data_3" |
| ], |
| "batch_size": 1, |
| "_comment": "that's all" |
| }, |
| "numb_steps": 1000000, |
| "warmup_steps": 0, |
| "gradient_max_norm": 5.0, |
| "seed": 10, |
| "disp_file": "lcurve.out", |
| "disp_freq": 100, |
| "save_freq": 2000, |
| "_comment": "that's all" |
| } |
| } |
