diff --git a/grad_dft/config/config.json b/grad_dft/config/config.json deleted file mode 100644 index ae6c8e7..0000000 --- a/grad_dft/config/config.json +++ /dev/null @@ -1,78 +0,0 @@ -{ - "seed": 0, - "verbose": 2, - - "transfer_learning": false, - "num_frozen_layers": 0, - "num_layers_with_dm21_parameters": -1, - "functional_type": "MGGA", - - "load_checkpoint": true, - "checkpoint_step": 401, - "num_epochs": 1, - "learning_rate_schedule": "constant", - "learning_rate": 1e-6, - - "chunk_size": 32, - "randomize": false, - "omegas": [], - "layer_widths": [512,512,512,512,512,512,512,512,512,512], - - "data_dir": "/data", - "results_dir": "/results", - "checkpoints_dir": "/ckpts", - "training_dir": "/training", - "evaluation_dir": "/evaluation", - "test_dir": "/training", - "prediction_file": "/water.hdf5", - "evaluation_files": { - "dimers/": ["dimers_transition_metals.hdf5", "dimers_non_transition_metals.hdf5"] - }, - "training_files": { - "dimers/": ["dimers_tiny.hdf5"] - }, - "test_files": { - "dimers/": ["dimers_transition_metals.hdf5", "dimers_non_transition_metals.hdf5"] - }, - "log_dir": "/logs", - "files_per_epoch": null, - "reactions_per_file": 3, - "molecules_per_file": 200, - "max_molecules": 200, - "xc_functional": "wB97M_V", - "nlc_functional_orbitals": null, - "max_DFT_cycles_data_generation": null, - - "optimizer": "adam", - "momentum": 0.9, - "learning_rate_init": 1e-5, - "learning_rate_decay_rate": 0.99, - "learning_rate_div_factor": 100, - "learning_rate_final_div_factor": 100, - "lr_boundaries_and_scales": {"100": 1e-1, "200": 1e-1, "300": 1e-1}, - "lr_warmup_steps": 20, - "reg_lambdas_": {"dm21_regularization": 0, "fock": 0}, - "regularization": "dm21_regularization", - - "molecule_list": ["water"], - "basis": "def2-tzvp", - "grid_level": 2, - "max_electrons": 30, - "max_atoms": 5, - - "eval_mode": "scf", - "diis_method": "CDIIS", - "level_shift": 0.05, - "damping": 0, - "smearing": null, - "smearing_sigma": 1e-3, - "diis_start_cycle": 0, - "max_scf_cycles": 25, - "energy_convergence": 1, - "dm_gradient_convergence": 1e-4, - "only_converged": false, - "whitening": "PCA", - - "eval_metrics": ["MeanAbsoluteError", "MeanSignedError", "MeanSquaredError"] - -} \ No newline at end of file