[TCOD] What structures do we accept to TCOD?

[Armel le Bail]

Dear DFT-optimizers (and others),

Since it is time to questions, I have one.

DFT-optimized structures are done in a great variety of cases, one  
being when the refinement quality against experimental data (powder,  
etc) is poor due to an unfavourable ratio P/D (parameters/Data).

However, I have almost never seen the comparison of the experimental  
data to the intensities calculated from the optimized atomic  
coordinates... I have especially in mind a "simple" example, calcium  
carbonate, vaterite form, for which dozens of optimized models were  
proposed, without even one comparison to the data...

So the question is :
In case of the existence of an experimental dataset, should a  
comparison observed/calculated be requested (classical R values but  
with fixed coordinates) ?

Best,

Armel