mattertune.configs.normalization

class mattertune.configs.normalization.MeanStdNormalizerConfig(*, mean, std)[source]
Parameters:

  • mean (float)

  • std (float)

mean: float

The mean of the property values.

std: float

The standard deviation of the property values.

class mattertune.configs.normalization.NormalizerConfigBase[source]
abstract create_normalizer_module()[source]
Return type:

NormalizerModule

class mattertune.configs.normalization.PerAtomReferencingNormalizerConfig(*, per_atom_references)[source]
Parameters:

per_atom_references (Mapping[int, float] | Sequence[float] | Path)

per_atom_references: Mapping[int, float] | Sequence[float] | Path

The reference values for each element.

  • If a dictionary is provided, it maps atomic numbers to reference values

  • If a list is provided, it’s a list of reference values indexed by atomic number

  • If a path is provided, it should point to a JSON file containing the references

create_normalizer_module()[source]
Return type:

NormalizerModule

class mattertune.configs.normalization.RMSNormalizerConfig(*, rms)[source]
Parameters:

rms (float)

rms: float

The root mean square of the property values.