nep executable

Contents

• Input files
  • nep.in
  • train.xyz and test.xyz
  • response.xyz
  • ediff.in
• Input parameters
  • 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
  • atomic_v
  • lambda_shear
  • force_delta
  • batch
  • population
  • seed
  • generation
  • save_potential
  • output_interval
  • output_descriptor
  • fine_tune
  • import_q_scaler
  • charge_mode
  • flip_charge
  • spin_version
  • spin_compress
  • spin_basis_size
  • spin_l_max
  • spin_cutoff
  • spin_order
  • spin_soc
  • spin_type
  • lambda_m
  • lambda_tau
  • lambda_spin_response
• Output files
  • loss.out
  • nep.txt
  • nep.restart
  • energy_*.out
  • force_*.out
  • mforce_*.out
  • virial_*.out
  • stress_*.out
  • dipole_*.out
  • polarizability_*.out
  • charge_*.out
  • bec_*.out
  • descriptor.out