Handling Data

Atomic structures and corresponding energy, force and virial values are read from .xyz files. Filename and target property fields are specified via data_params()


data_params(; kwargs...)` : returns a dictionary containing the complete set of parameters required to read data from an .xyz file. j All parameters are passed as keyword arguments.


  • fname : a "*.xyz" file with atomistic data (mandatory).
  • energy_key = "dft_energy : ASE's Atoms.info key to read energy

for fitting.

  • force_key = "dft_force : ASE's Atoms.arrays key to read forces

for fitting.

  • virial_key = "dft_virial : ASE's Atoms.info key to read virial

for fitting.