Schema for Configuration Sevenn MLP¤
The schema to configure the input file for Sevenn MLP.
Schema:¤
### Schema for MLP Sevenn
### Reference
# https://github.com/MDIL-SNU/SevenNet/blob/main/example_inputs/training/input_full.yml
# https://sevennet.readthedocs.io/en/latest/index.html
### Only keys listed below are needed in CLFF workflow.
model: # Accept all parameters in `model` section of the upstream SevenNet.
type: dict
train: # Accept all parameters in `train` section of the upstream SevenNet.
type: dict
data: # Only below parameters are needed for CLFF.
type: dict
allow_unknown: True
schema:
shift: # One of 'per_atom_energy_mean*', 'elemwise_reference_energies', float
type: [string, float]
scale: # One of 'force_rms*', 'per_atom_energy_std', 'elemwise_force_rms', float
type: [string, float] #