David C. Lonie

XtalOpt is a free and truly open source evolutionary algorithm designed to predict crystal structures. It is implemented as an extension to the Avogadro molecular editor. XtalOpt runs on a workstation and communicates with a PBS server via ssh to perform calculations using GULP, VASP, pwSCF ... [More] (Quantum ESPRESSO), or CASTEP. There is no special set up needed server-side, just install XtalOpt on the workstation and it's ready to go! [Less]