Input parameters

Below you can find a listing of keywords for the nep.in input file.

Keywords

• version
• prediction
• model
• model_type
• type
• type_weight
• zbl
• use_typewise_cutoff_zbl
• cutoff
• n_max
• basis_size
• l_max
• neuron
• lambda_1
• lambda_2
• lambda_e
• lambda_f
• lambda_v
• lambda_q
• lambda_z
• lambda_d
  • Mini-batches
• atomic_v
• lambda_shear
• force_delta
• batch
• population
• seed
• generation
• save_potential
• output_interval
• output_descriptor
• fine_tune
• import_q_scaler
  • Spin training and restart
• charge_mode
• flip_charge
• spin_version
  • Training example
• spin_compress
• spin_basis_size
• spin_l_max
• spin_cutoff
• spin_order
• spin_soc
• spin_type
• lambda_m
  • Independent parallel and perpendicular losses
• lambda_tau
• lambda_spin_response