Input files

To run a NEP construction using the nep executable, one has to prepare three input files that respectively specificy the parameters of the NEP model (nep.in), the training dataset (train.xyz), and the test dataset (test.xyz).

Contents

• nep.in
  • File format
  • Keywords
  • Example
• train.xyz and test.xyz
  • Format for a single structure
  • Units
  • Tips