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)

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.EdgeLengths

Get edge lengths from an AtomicDataDict.

class nequip.data.NumNeighbors

Get number of neighbors from an AtomicDataDict.