I have not try it. Actually I want to simulate for some ABO3 and A2BB'O6 perovskite type materials. So I am searching a software can work with crystal structure.
I suggest this reference: https://www.goldsim.com/web/home/
GoldSim is the premier Monte Carlo simulation software solution for dynamically modeling complex systems in engineering, science and business. GoldSim supports decision-making and risk analysis by simulating future performance while quantitatively representing the uncertainty and risks inherent in all complex systems.