shnitsel.core.postprocess.pairwise_dists_pca¶
- pairwise_dists_pca(atXYZ, **kwargs)¶
PCA-reduced pairwise interatomic distances
- Parameters:
atXYZ (DataArray) – A DataArray containing the atomic positions; must have a dimension called ‘atom’
- Returns:
A DataArray with the same dimensions as atXYZ, except for the ‘atom’
dimension, which is replaced by a dimension ‘PC’ containing the principal
components (by default 2)
- Return type: