Global Minimization with MetaheuristicsΒΆ

One of the first features implemented on PyChemia was the ability to perform global minimization for various purposes in materials science using a variety of Metaheuristic algorithms. On this set of tutorials, we will demonstrate this capability in a variety of problems: Searching optimal configurations of Lennard-Jones clusters, finding structures of binaries and ternaries using several Tight-Binding and DFT codes, optimizing the Magnetic Moments with VASP and optimizing the density matrices for DFT+U using ABINIT.