Structural Inference Options

Structural inference of experimental data (of the types that can be simulated by Experimental Observable Options can be performed with TurboGAP via Reverse Monte-Carlo (RMC) or Molecular Augmented Dynamics (MAD).

 n_exp = 1                                     # Number of experimental observables we wish
                                               # the structure to replicate
 exp_labels = 'xps'                            # Labels of experimental observables
                                               # (currently limited to xps/xrd/nd/pdf)
 exp_data_files = 'xps_spectra_exp.dat'        # Experimental data
 exp_n_samples = 501                           # Number of samples for linear interpolation
                                               # of experimental data (needed if data is not on
                                               # a uniform grid), this number should be greater 
                                               # than the number of data points in the exp data file.
 exp_energy_scales = 10.0                      # The energy scale (gamma) for exp. potential. 
 exp_energy_scales_beg = 10.0                  # The intital energy scale 
 exp_energy_scales_end = 100.0                 # The final energy scale