This is an individual project for a computational physics course I took at The Chinese University of Hong Kong (CUHK).
I developed a Python program to numerically minimize the total energy of a randomly perturbed lattice by the steepest descent (SD) or the conjugate gradient (CG) method. The user can set the lattice structure arbitrarily and choose to use either the Lennard-Jones (LJ) or the Tersoff (Ter) potential.
The main output of this program is a .xyz file containing frames (each is a list of positions of atoms) of the minimization process, which can be visualized and animated by molecular visualization programs such as VMD.
Some demo results (Xenon and Diamond Silicon lattices) can be found under the "\Sample Output Files" directory. Please read "Project_A_Part_IV_Report.pdf" for more details.
Jacky H. T. Yip