## Neutron scattering data analysis 1990: invited and contributed papers from the Conference on Neutron Scattering Data Analysis held at the Rutherford Appleton Laboratory, Chilton, 14-16 March 1990 |

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Page 25

3.2

the equivalent of the energy of a physical system is a real number assigned to

each possible configuration of the system. It represent the cost effectiveness of a

...

3.2

**Cost function**(energy) E The**cost function**(sometimes termed score) which isthe equivalent of the energy of a physical system is a real number assigned to

each possible configuration of the system. It represent the cost effectiveness of a

...

Page 28

That decrease must be as fast as possible ("aggressive cooling") to be computing

cost efficient but slow enough to maintain the ... )>2 The deviation from the

optimum of the final value of the

That decrease must be as fast as possible ("aggressive cooling") to be computing

cost efficient but slow enough to maintain the ... )>2 The deviation from the

optimum of the final value of the

**cost function**increases when 8 becomes larger.Page 38

Therefore a

T-T distances and T-T-T angles taken from a selection of representative zeolite

structures; the configuration space to explore is reduced by making use of ...

Therefore a

**cost function**can be derived empirically from histogrammed data ofT-T distances and T-T-T angles taken from a selection of representative zeolite

structures; the configuration space to explore is reduced by making use of ...

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Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined detector bank determined diffraction data diffractometer elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS least squares likelihood function magnetic structure magnetisation density Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular Monte Carlo neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry technique temperature time-of-flight UNIRAS unit cell vanadium vector wavelength workspace