Monte Carlo Structure Factor is software that, from a given configuration, calculates the average structure factor. After calculating the structure factor, using the Monte Carlo method, this software optimizes the pair coefficients of the given potential to find their original values. As a cost function, the mean square error minimization with respect to the previously generated structure factor is used.
- Python >= 3.6 version with Numpy and Matplotlib support.
- LAMMPS with GPU and Python support.
- NVIDIA HPC SDK.
Installation (e.g. Lennard Jones):
git clone https://git.csic.es/smcm/mc_structurefactor.git
cd mc_structurefactor/lennard_jones
make
Generating base structure factor:
python3 main_sf.py
Optimizing the pair coefficients of the potential:
python3 main_sfmc.py
python3 plot_results.py