Transformers is a python script which can apply symmetry operations or linear maps on crystallographic parameters (coordinates, ADPs, eigenvalues and their esds). It uses the full variance/covariance matrix so the standard uncertainties is correctly calculated.

The calculation is exact, meaning that if you re-refine the structure in the transformed basis, you’ll get the same esds.

I used it to expand some structures to P1 for normal coordinate analysis with NKA. It can be very useful to transpose data between different models.

Source file

numpy (
CifFile (
scipy (

help (very basic) –help

Comments are closed.