CRYSTAL IMPACT Homepage DIAMOND - Visual Crystal Structure Information System ENDEAVOUR - Structure Solution from Powder Diffraction MATCH! - Phase Identification from Powder Diffraction


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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 structures.

R-value = 19.5% ...however, the structure looks much better...!