Data Modifiers

One can use modifiers to convert raw quantities from an AtomicDataDict into a form that is desired in the MetricsManager and DataStatisticsManager.

class nequip.data.PerAtomModifier(field: str, factor: float | None = None)[source]

Normalizes a graph field by the number of atoms (nodes) in the graph.

Parameters:

  • field (str) – graph field to be normalized (e.g. total_energy)

  • factor (float) – optional factor to scale the field by (e.g. for unit conversions, etc)

class nequip.data.MappedFieldModifier(pred_field: str, target_field: str)[source]

Get predictions and targets from different fields.

class nequip.data.EdgeLengths[source]

Get edge lengths from an AtomicDataDict.

class nequip.data.NumNeighbors[source]

Get number of neighbors from an AtomicDataDict.