default_dtype: float64
dataset_file_name: ../testset.xyz
n_train: 0
n_val: 500

root: ./results/
run_name: adsorption
model_builders:
  - SimpleIrrepsConfig
  - EnergyModel
  - PerSpeciesRescale
  - StressForceOutput
  - RescaleEnergyEtc
num_basis: 8
r_max: 5.0
l_max: 1
num_layers: 4
parity: false
num_features: 64

dataset: ase
dataset_key_mapping:
  force: forces
ase_args:
  format: extxyz
chemical_symbols:
  - H
  - C
  - N
  - Zn
  - O

metrics_components:
  - - forces
    - mae
    - PerSpecies: False
      report_per_component: False
  - - total_energy
    - mae
    - PerAtom: False 
  - - forces
    - rmse
    - PerSpecies: False
      report_per_component: False
  - - total_energy
    - rmse
    - PerAtom: False 
  - - total_energy
    - mae
    - PerAtom: True 
  - - total_energy
    - rmse
    - PerAtom: True