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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 |