############################################################################### # HDNNP for water H2O ############################################################################### # Length unit : Ang # Energy unit : none # Reference method: none ############################################################################### ############################################################################### # GENERAL NNP SETTINGS ############################################################################### number_of_elements 4 # Number of elements. elements C O H S # Specification of elements. cutoff_type 2 # Cutoff type. #atom_energy C # Free atom reference energy (C). #atom_energy O # Free atom reference energy (O). #atom_energy H # Free atom reference energy (H). #atom_energy S # Free atom reference energy (S). #scale_symmetry_functions # Scale all symmetry functions with min/max values. #scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. #scale_min_short 0.0 # Minimum value for scaling. #scale_max_short 1.0 # Maximum value for scaling. center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. global_hidden_layers_short 2 # Number of hidden layers. global_nodes_short 22 22 # Number of nodes in each hidden layer. global_activation_short t t l # Activation function for each hidden layer and output layer. normalize_nodes # Normalize input of nodes. ############################################################################### # ADDITIONAL SETTINGS FOR TRAINING ############################################################################### epochs 200 # Number of training epochs. updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). parallel_mode 4 # Training parallelization used (0 = Serial, 1 = Multi-stream, 2 = MS with PMO). update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). selection_mode 0 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). #memorize_symfunc_results # Keep symmetry function results in memory. random_seed 1111 test_fraction 0.15 # Fraction of structures kept for testing. use_short_forces # Use forces for training. force_weight 8.0 # Weight of force updates relative to energy updates. short_energy_fraction 1.00 # Fraction of energy updates per epoch. short_force_fraction 0.005 # Fraction of force updates per epoch. short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. short_force_error_threshold 1.00 # RMSE threshold for force update candidates. rmse_threshold_trials 4. # Maximum number of RMSE threshold trials. #repeated_energy_update # After force update perform energy update for corresponding structure. use_old_weights_short # Restart fitting with old weight parameters. weights_min -1.0 # Minimum value for initial random weights. weights_max 1.0 # Maximum value for initial random weights. #precondition_weights # Precondition weights with initial energies. #nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. write_trainpoints 40 # Write energy comparison. write_trainforces 40 # Write force comparison. write_weights_epoch 40 # Write weights. #write_neuronstats 0 0 # Write neuron statistics. write_trainlog # Write training log file. #################### # GRADIENT DESCENT # #################### gradient_type 0 # Gradient descent type (0 = Fixed step size). gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). ############################ # KALMAN FILTER (STANDARD) # ############################ kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). kalman_epsilon 8.0E-3 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). kalman_eta 0.005 # Standard Kalman filter parameter eta (0.001-1.0). kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). ################################# symfunction_short H 2 S 2.270E-01 7.000E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 8.400E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 5.600E+00 1.400E+01 symfunction_short H 2 S 1.000E-03 0.000E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 9.800E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 7.000E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 5.600E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 4.200E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 4.200E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 8.400E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 1.120E+01 1.400E+01 symfunction_short H 2 O 2.270E-01 2.800E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 9.800E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 4.200E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 7.000E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 2.800E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 8.400E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 5.600E+00 1.400E+01 symfunction_short H 2 O 1.000E-03 0.000E+00 1.400E+01 symfunction_short H 2 H 1.000E-03 0.000E+00 1.400E+01 symfunction_short H 2 O 3.300E-02 1.120E+01 1.400E+01 symfunction_short H 2 H 2.270E-01 1.120E+01 1.400E+01 symfunction_short H 2 H 2.200E-02 1.120E+01 1.400E+01 symfunction_short H 2 C 2.270E-01 9.800E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 7.000E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 5.600E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 4.200E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 2.800E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 8.400E+00 1.400E+01 symfunction_short H 2 C 1.000E-03 0.000E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 1.400E+00 1.400E+01 symfunction_short H 2 C 2.270E-01 1.120E+01 1.400E+01 symfunction_short H 2 C 2.270E-01 0.000E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 1.400E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 9.800E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 1.120E+01 1.400E+01 symfunction_short H 2 S 2.270E-01 2.800E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 1.400E+00 1.400E+01 symfunction_short H 2 S 2.270E-01 1.400E+00 1.400E+01 symfunction_short H 2 O 2.270E-01 0.000E+00 1.400E+01 symfunction_short H 2 H 2.270E-01 0.000E+00 1.400E+01 symfunction_short H 2 O 1.040E-01 1.120E+01 1.400E+01 symfunction_short H 2 H 1.040E-01 1.120E+01 1.400E+01 symfunction_short H 2 S 2.270E-01 0.000E+00 1.400E+01 symfunction_short H 2 C 7.100E-02 1.120E+01 1.400E+01 symfunction_short H 2 S 1.040E-01 1.120E+01 1.400E+01 symfunction_short H 2 C 1.500E-02 0.000E+00 1.400E+01 symfunction_short H 2 H 1.540E-01 7.467E+00 1.400E+01 symfunction_short H 2 O 1.540E-01 7.467E+00 1.400E+01 symfunction_short H 2 C 1.540E-01 7.467E+00 1.400E+01 symfunction_short H 3 H S 1.000E-03 1 1.0 1.400E+01 symfunction_short H 2 O 1.540E-01 3.733E+00 1.400E+01 symfunction_short H 2 S 1.540E-01 7.467E+00 1.400E+01 symfunction_short H 3 O O 1.000E-03 1 1.0 1.400E+01 symfunction_short H 3 H O 1.000E-03 1 1.0 1.400E+01 symfunction_short H 3 H O 1.000E-03 -1 1.0 1.400E+01 symfunction_short H 2 H 1.540E-01 3.733E+00 1.400E+01 symfunction_short H 2 C 1.540E-01 3.733E+00 1.400E+01 symfunction_short H 3 H H 1.000E-03 1 1.0 1.400E+01 symfunction_short H 3 C O 1.000E-03 1 1.0 1.400E+01 symfunction_short H 3 H C 1.000E-03 1 1.0 1.400E+01 symfunction_short H 3 C O 1.000E-03 -1 1.0 1.400E+01 symfunction_short H 3 H C 1.000E-03 -1 1.0 1.400E+01 symfunction_short H 3 C C 1.000E-03 1 1.0 1.400E+01 symfunction_short C 2 S 2.270E-01 7.000E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 8.400E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 5.600E+00 1.400E+01 symfunction_short C 2 S 1.540E-01 1.120E+01 1.400E+01 symfunction_short C 2 S 2.270E-01 2.800E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 9.800E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 7.000E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 5.600E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 2.800E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 4.200E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 8.400E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 9.800E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 4.200E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 7.000E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 1.120E+01 1.400E+01 symfunction_short C 2 H 2.270E-01 5.600E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 4.200E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 8.400E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 1.400E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 2.800E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 9.800E+00 1.400E+01 symfunction_short C 2 O 1.000E-02 1.120E+01 1.400E+01 symfunction_short C 2 C 2.270E-01 4.200E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 7.000E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 2.800E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 8.400E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 1.120E+01 1.400E+01 symfunction_short C 2 C 2.270E-01 5.600E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 1.400E+00 1.400E+01 symfunction_short C 2 H 2.270E-01 0.000E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 9.800E+00 1.400E+01 symfunction_short C 2 H 1.000E-02 1.120E+01 1.400E+01 symfunction_short C 2 C 1.000E-02 1.120E+01 1.400E+01 symfunction_short C 2 C 2.270E-01 1.400E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 1.400E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 1.120E+01 1.400E+01 symfunction_short C 2 S 1.000E-03 0.000E+00 1.400E+01 symfunction_short C 2 O 2.270E-01 0.000E+00 1.400E+01 symfunction_short C 2 C 2.270E-01 0.000E+00 1.400E+01 symfunction_short C 2 S 2.270E-01 0.000E+00 1.400E+01 symfunction_short C 2 O 1.040E-01 1.120E+01 1.400E+01 symfunction_short C 2 S 2.270E-01 1.120E+01 1.400E+01 symfunction_short C 2 C 1.040E-01 1.120E+01 1.400E+01 symfunction_short C 2 H 1.040E-01 1.120E+01 1.400E+01 symfunction_short C 2 H 1.500E-02 0.000E+00 1.400E+01 symfunction_short C 2 O 1.500E-02 0.000E+00 1.400E+01 symfunction_short C 2 O 1.540E-01 7.467E+00 1.400E+01 symfunction_short C 2 H 1.540E-01 7.467E+00 1.400E+01 symfunction_short C 2 C 1.540E-01 7.467E+00 1.400E+01 symfunction_short C 2 S 1.540E-01 7.467E+00 1.400E+01 symfunction_short C 2 C 1.500E-02 0.000E+00 1.400E+01 symfunction_short C 2 H 1.540E-01 3.733E+00 1.400E+01 symfunction_short C 2 H 1.540E-01 1.120E+01 1.400E+01 symfunction_short C 3 O O 1.000E-03 1 1.0 1.400E+01 symfunction_short C 2 C 1.540E-01 3.733E+00 1.400E+01 symfunction_short C 2 C 1.540E-01 1.120E+01 1.400E+01 symfunction_short C 3 H O 1.000E-03 1 1.0 1.400E+01 symfunction_short C 3 H O 1.000E-03 -1 1.0 1.400E+01 symfunction_short C 3 C O 1.000E-03 1 1.0 1.400E+01 symfunction_short C 2 S 4.800E-02 1.120E+01 1.400E+01 symfunction_short C 3 H H 1.000E-03 1 1.0 1.400E+01 symfunction_short C 3 H C 1.000E-03 1 1.0 1.400E+01 symfunction_short C 3 H C 1.000E-03 -1 1.0 1.400E+01 symfunction_short C 3 C C 1.000E-03 1 1.0 1.400E+01 symfunction_short S 2 O 2.270E-01 9.800E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 1.120E+01 1.400E+01 symfunction_short S 2 O 2.270E-01 7.000E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 4.200E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 8.400E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 2.800E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 5.600E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 9.800E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 1.120E+01 1.400E+01 symfunction_short S 2 H 2.270E-01 7.000E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 4.200E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 2.800E+00 1.400E+01 symfunction_short S 2 O 1.000E-02 1.120E+01 1.400E+01 symfunction_short S 2 O 2.270E-01 1.400E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 9.800E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 8.400E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 1.120E+01 1.400E+01 symfunction_short S 2 C 2.270E-01 7.000E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 4.200E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 5.600E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 2.800E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 8.400E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 5.600E+00 1.400E+01 symfunction_short S 2 O 2.270E-01 0.000E+00 1.400E+01 symfunction_short S 2 H 2.270E-01 1.400E+00 1.400E+01 symfunction_short S 2 H 1.000E-02 1.120E+01 1.400E+01 symfunction_short S 2 C 2.270E-01 1.400E+00 1.400E+01 symfunction_short S 2 C 1.000E-02 1.120E+01 1.400E+01 symfunction_short S 2 H 2.270E-01 0.000E+00 1.400E+01 symfunction_short S 2 C 2.270E-01 0.000E+00 1.400E+01 symfunction_short S 2 O 1.040E-01 1.120E+01 1.400E+01 symfunction_short S 2 H 1.040E-01 1.120E+01 1.400E+01 symfunction_short S 2 C 1.040E-01 1.120E+01 1.400E+01 symfunction_short S 2 O 1.540E-01 7.467E+00 1.400E+01 symfunction_short S 2 H 1.540E-01 7.467E+00 1.400E+01 symfunction_short S 2 C 1.540E-01 7.467E+00 1.400E+01 symfunction_short S 2 O 1.500E-02 0.000E+00 1.400E+01 symfunction_short S 2 H 1.540E-01 1.120E+01 1.400E+01 symfunction_short S 2 C 1.540E-01 1.120E+01 1.400E+01 symfunction_short S 2 C 1.500E-02 0.000E+00 1.400E+01 symfunction_short S 2 H 1.500E-02 0.000E+00 1.400E+01 symfunction_short S 2 O 1.540E-01 1.120E+01 1.400E+01 symfunction_short S 2 O 1.540E-01 3.733E+00 1.400E+01 symfunction_short S 2 O 1.540E-01 9.333E+00 1.400E+01 symfunction_short S 2 H 1.540E-01 9.333E+00 1.400E+01 symfunction_short S 2 C 1.540E-01 9.333E+00 1.400E+01 symfunction_short S 2 H 1.540E-01 3.733E+00 1.400E+01 symfunction_short S 3 O O 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 O O 1.000E-03 1 8.0 1.400E+01 symfunction_short S 3 H O 1.000E-03 1 8.0 1.400E+01 symfunction_short S 3 H O 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 O O 1.000E-03 -1 4.0 1.400E+01 symfunction_short S 3 C O 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 H O 1.000E-03 -1 1.0 1.400E+01 symfunction_short S 3 C O 1.000E-03 1 8.0 1.400E+01 symfunction_short S 3 H O 2.200E-02 1 1.0 1.400E+01 symfunction_short S 3 H O 1.000E-03 -1 8.0 1.400E+01 symfunction_short S 3 H H 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 H C 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 H H 1.000E-03 1 8.0 1.400E+01 symfunction_short S 3 H C 1.000E-03 1 8.0 1.400E+01 symfunction_short S 3 H H 1.000E-03 -1 1.0 1.400E+01 symfunction_short S 3 C C 1.000E-03 1 1.0 1.400E+01 symfunction_short S 3 H H 1.000E-02 1 1.0 1.400E+01 symfunction_short O 2 S 2.270E-01 8.400E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 4.200E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 7.000E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 5.600E+00 1.400E+01 symfunction_short O 2 S 1.000E-03 0.000E+00 1.400E+01 symfunction_short O 2 S 1.540E-01 1.120E+01 1.400E+01 symfunction_short O 2 O 2.270E-01 9.800E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 8.400E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 7.000E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 5.600E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 4.200E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 2.800E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 9.800E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 7.000E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 5.600E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 4.200E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 2.800E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 1.400E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 8.400E+00 1.400E+01 symfunction_short O 2 O 1.000E-03 0.000E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 9.800E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 7.000E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 4.200E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 2.800E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 1.400E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 8.400E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 5.600E+00 1.400E+01 symfunction_short O 2 H 2.270E-01 0.000E+00 1.400E+01 symfunction_short O 2 H 1.000E-02 1.120E+01 1.400E+01 symfunction_short O 2 S 2.270E-01 2.800E+00 1.400E+01 symfunction_short O 2 C 1.000E-03 0.000E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 1.400E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 1.120E+01 1.400E+01 symfunction_short O 2 O 2.270E-01 1.120E+01 1.400E+01 symfunction_short O 2 H 2.270E-01 1.120E+01 1.400E+01 symfunction_short O 2 S 2.270E-01 9.800E+00 1.400E+01 symfunction_short O 2 O 2.270E-01 0.000E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 1.400E+00 1.400E+01 symfunction_short O 2 C 2.270E-01 0.000E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 0.000E+00 1.400E+01 symfunction_short O 2 H 2.200E-02 0.000E+00 1.400E+01 symfunction_short O 2 S 2.270E-01 1.120E+01 1.400E+01 symfunction_short O 2 O 1.040E-01 1.120E+01 1.400E+01 symfunction_short O 2 C 1.040E-01 1.120E+01 1.400E+01 symfunction_short O 2 H 1.040E-01 1.120E+01 1.400E+01 symfunction_short O 2 O 2.200E-02 0.000E+00 1.400E+01 symfunction_short O 2 O 1.540E-01 7.467E+00 1.400E+01 symfunction_short O 2 C 1.540E-01 7.467E+00 1.400E+01 symfunction_short O 2 H 1.540E-01 7.467E+00 1.400E+01 symfunction_short O 2 S 2.200E-02 0.000E+00 1.400E+01 symfunction_short O 2 C 2.200E-02 0.000E+00 1.400E+01 symfunction_short O 2 H 1.540E-01 3.733E+00 1.400E+01 symfunction_short O 3 H S 1.000E-03 1 1.0 1.400E+01 symfunction_short O 2 S 1.540E-01 7.467E+00 1.400E+01 symfunction_short O 3 O O 1.000E-03 1 1.0 1.400E+01 symfunction_short O 3 H O 1.000E-03 1 1.0 1.400E+01 symfunction_short O 3 H O 1.000E-03 -1 1.0 1.400E+01 symfunction_short O 2 O 1.540E-01 3.733E+00 1.400E+01 symfunction_short O 3 C O 1.000E-03 1 1.0 1.400E+01 symfunction_short O 3 H H 1.000E-03 1 1.0 1.400E+01 symfunction_short O 2 O 1.540E-01 1.120E+01 1.400E+01 symfunction_short O 3 H C 1.000E-03 1 1.0 1.400E+01 symfunction_short O 3 H C 1.000E-03 -1 1.0 1.400E+01 symfunction_short O 2 C 1.540E-01 1.120E+01 1.400E+01