Summing over atoms¶

metatrain.utils.sum_over_atoms.sum_over_atoms(tensor_map: TensorMap) → TensorMap[source]¶

A faster version of metatensor.torch.sum_over_samples, specialized for summing over atoms in graph-like TensorMaps.

Parameters:: tensor_map (TensorMap) – The TensorMap to sum over.
Returns:: A new TensorMap with the same keys, but with the samples summed over the atoms.
Return type:: TensorMap