Simultaneous Optimization of Potential Energy
One of the basic problems of structure solution from powder diffraction data is
the loss of information in the diffraction experiment. This results in some sort
of ambiguity concerning the resulting structures, which especially means that a
variety of different structures may reveal an equally low R-value. You cannot decide
which model is the correct one just from the given R-values.
R-value = 14.5% ...structure solved ?!??
Endeavour uses the calculation of the potential energy to overcome this problem: Promising crystal structures
should not only reveal a low R-value but also a low potential energy. Hence, structures with a low R-value but
which do not make much sense from a chemical/physical point of view are separated from the true promising
R-value = 19.5% ...however, the structure looks much better...!