| { | |
| "_comment": "that's all", | |
| "model": { | |
| "type": "SeZM", | |
| "use_compile": true, | |
| "enable_tf32": true, | |
| "type_map": [ | |
| "O", | |
| "H" | |
| ], | |
| "descriptor": { | |
| "type": "SeZM", | |
| "sel": 512, | |
| "rcut": 6.0, | |
| "channels": 64, | |
| "n_radial": 16, | |
| "use_env_seed": true, | |
| "lmax": 4, | |
| "mmax": 1, | |
| "n_blocks": 3, | |
| "so2_layers": 3, | |
| "radial_so2_mode": "degree_channel", | |
| "radial_so2_rank": 1, | |
| "n_focus": 1, | |
| "focus_dim": 0, | |
| "n_atten_head": 1, | |
| "message_node_so3": true, | |
| "ffn_neurons": 0, | |
| "ffn_so3_grid": true, | |
| "grid_mlp": false, | |
| "grid_branch": [ | |
| 0, | |
| 0, | |
| 1 | |
| ], | |
| "ffn_blocks": 2, | |
| "sandwich_norm": [ | |
| false, | |
| true, | |
| true, | |
| false | |
| ], | |
| "use_amp": true, | |
| "add_chg_spin_ebd": true, | |
| "default_chg_spin": [ | |
| 0.0, | |
| 1.0 | |
| ], | |
| "precision": "float32", | |
| "seed": 42 | |
| }, | |
| "fitting_net": { | |
| "type": "sezm_ener", | |
| "neuron": [ | |
| 0, | |
| 0 | |
| ], | |
| "activation_function": "silu", | |
| "precision": "float32", | |
| "dim_case_embd": 23, | |
| "seed": 42, | |
| "_comment": " that's all" | |
| }, | |
| "_comment": " that's all" | |
| }, | |
| "learning_rate": { | |
| "type": "wsd", | |
| "start_lr": 2e-4, | |
| "stop_lr": 1e-6, | |
| "warmup_steps": 5000, | |
| "warmup_start_factor": 0.2, | |
| "decay_phase_ratio": 0.675, | |
| "decay_type": "linear" | |
| }, | |
| "optimizer": { | |
| "type": "HybridMuon", | |
| "muon_mode": "slice", | |
| "magma_muon": true, | |
| "lr_adjust": 0.0, | |
| "weight_decay": 0.001 | |
| }, | |
| "loss": { | |
| "type": "ener", | |
| "start_pref_e": 20, | |
| "limit_pref_e": 20, | |
| "start_pref_f": 100, | |
| "limit_pref_f": 100, | |
| "start_pref_v": 5, | |
| "limit_pref_v": 5, | |
| "_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, | |
| "gradient_max_norm": 5.0, | |
| "seed": 10, | |
| "disp_file": "lcurve.out", | |
| "disp_freq": 100, | |
| "save_freq": 2000, | |
| "_comment": "that's all" | |
| } | |
| } |