All Options

• General
  • Basic
    • root
    • run_name
  • Advanced
    • allow_tf32
• Dataset
  • Basic
    • r_max
    • type_names
    • chemical_symbols
    • chemical_symbol_to_type
    • avg_num_neighbors
    • key_mapping
    • include_keys
    • npz_fixed_field_keys
    • file_name
    • url
    • force_fixed_keys
    • extra_fixed_fields
    • include_frames
    • ase_args
  • Advanced
• Model
  • Edge Basis
    • Basic
      • r_max
      • irreps_edge_sh
      • num_basis
      • chemical_embedding_irreps_out
    • Advanced
      • BesselBasis_trainable
      • basis
  • Convolution
    • Basic
      • num_layers
      • feature_irreps_hidden
    • Advanced
      • invariant_layers
      • invariant_neurons
      • resnet
      • nonlinearity_type
      • nonlinearity_scalars
      • nonlinearity_gates
      • use_sc
  • Output block
    • Basic
      • conv_to_output_hidden_irreps_out
    • Advanced
• Training
  • Basic
  • Advanced
• Logging
  • Basic
  • Advanced