nep executable

Contents

• Input files
  • nep.in
  • train.xyz and test.xyz
• Input parameters
  • version
  • prediction
  • model_type
  • type
  • type_weight
  • zbl
  • use_typewise_cutoff_zbl
  • cutoff
  • use_typewise_cutoff
  • n_max
  • basis_size
  • l_max
  • neuron
  • lambda_1
  • lambda_2
  • lambda_e
  • lambda_f
  • lambda_v
  • lambda_shear
  • force_delta
  • batch
  • population
  • generation
• Output files
  • loss.out
  • nep.txt
  • nep.restart
  • energy_*.out
  • force_*.out
  • virial_*.out
  • stress_*.out
  • dipole_*.out
  • polarizability_*.out