Tigany Zarrouk at 14:59, 22 March 2026

2026-03-22T14:59:28Z

Tigany Zarrouk: Created page with "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 (RM..."

2026-03-22T14:58:44Z

Created page with "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 (RM..."

New page

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).

<pre>
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

</pre>

@@ Line 8: / Line 8: @@
   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
+                                                # of experimental data (needed if data is not
-                                                # a uniform grid), this number should be greater
+                                                # on a uniform grid), this number should be
-                                                # than the number of data points in the exp data file.
+                                                # greater than the number of data points in
   exp_energy_scales = 10.0                      # The energy scale (gamma) for exp. potential.
   exp_energy_scales_beg = 10.0                  # The intital energy scale

Structural Inference Options - Revision history

Tigany Zarrouk at 14:59, 22 March 2026

Tigany Zarrouk: Created page with "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 (RM..."