| ; DeepH-E3 training config — generated by train_ham.py | |
| [basic] | |
| device = cuda | |
| dtype = float | |
| save_dir = /home/apolyukhin/Development/epc_ml/example/diamond/2_training/hamiltonian/results | |
| additional_folder_name = diamond_e3 | |
| simplified_output = False | |
| seed = 42 | |
| checkpoint_dir = | |
| use_new_hypp = True | |
| [data] | |
| graph_dir = | |
| DFT_data_dir = | |
| processed_data_dir = /home/apolyukhin/Development/epc_ml/example/diamond/2_training/hamiltonian/dataset | |
| save_graph_dir = /home/apolyukhin/Development/epc_ml/example/diamond/2_training/hamiltonian/graph | |
| target_data = hamiltonian | |
| dataset_name = diamond_qe_e3 | |
| get_overlap = False | |
| [train] | |
| num_epoch = 500 | |
| batch_size = 1 | |
| extra_validation = [] | |
| extra_val_test_only = True | |
| train_size = 30 | |
| val_size = 10 | |
| test_size = 10 | |
| min_lr = 1e-5 | |
| [hyperparameters] | |
| learning_rate = 0.002 | |
| Adam_betas = (0.9, 0.999) | |
| scheduler_type = 1 | |
| scheduler_params = (factor=0.5, cooldown=40, patience=120, threshold=0.05) | |
| revert_decay_patience = 20 | |
| revert_decay_rate = 0.8 | |
| [target] | |
| target = hamiltonian | |
| target_blocks_type = all | |
| target_blocks = | |
| selected_element_pairs = | |
| convert_net_out = False | |
| [network] | |
| cutoff_radius = 7.4 | |
| only_ij = False | |
| spherical_harmonics_lmax = 4 | |
| spherical_basis_irreps = | |
| irreps_embed = 64x0e | |
| irreps_mid = 64x0e+32x1o+16x2e+8x3o+8x4e | |
| num_blocks = 3 | |
| ignore_parity = False | |
| irreps_embed_node = | |
| irreps_edge_init = | |
| irreps_mid_node = | |
| irreps_post_node = | |
| irreps_out_node = | |
| irreps_mid_edge = | |
| irreps_post_edge = | |
| out_irreps = | |