params.tmp

{
  "ntasks_per_node": 16, # Max 16 on q16
  "number_of_atoms": 24,
  "shuffle_seed": 1,
  "structures_to_use": 1.0, # Means all
  "energy_interval": None,
  "train_part": 0.80,
  "n_epochs": 1000000,
  "summary_interval": 1000,
  "max_checkpoints_keep": 1,
  "batch_size": 10000, # 0: using all data, and uniform_batch has no effect
  "uniform_batch": False,
  "learning_rate": 1e-3,
  "feature_scaling":     {"type": "z-score"}, # {"type": "z-score"} or {"type": "min-max", "interval": [0,1]} or None
  "train_dropout_rate":  [0,0,0],
  "hidden_neuron_count": [29,29,29],
  "log_root_dir": "./logs/nn_logs/features_few/Rc5/z-score/29-29-29_ba10k",
  #"log_root_dir": "./logs/nn_logs/test",
  "data_directory": "carbondata/bachelor2018-master/CarbonData",
  "feature_directory": "features",
  "feature_list_file": "feature_lists/f13_Rc5.txt", # A feature file overwrites the feature criteria
  #"feature_criteria": {"eta": [0.05], "R_s": [0], "R_c": [1.2], "zeta": [1,2,3], "lambda": [1,-1]},
  "checkpoint_path": "./logs/nn_logs/features_few/Rc5/z-score/29-29-29_ba10k/2018-06-10_12.05"
}