@aloctavodia Thanks for that!
The program itself is GULP, which takes an input file containing options, cell parameters, a list of atom positions, and then a list of potentials which defines the energy associated with given atom-atom interactions as a function of their distance.
My approach has been to take the input file and modify it by string formatting then use subprocess to run the system. The output file is then parsed and the key data extracted.
I’m attaching (over several posts because of new user limits) the template which generates input files, an example input/output pair and a csv containing the parameters and their corresponding metrics for several runs. SSD is the sum square of displacements of atoms from their original position and SDMax is the maximum squared displacement (i.e. the displacement of the worst atom). These values are extracted from the "Comparison of initial and final structures’ part of the output file.
Cheers
displacements.csv (27.5 KB)