This Python toolkit generates molecular dimers by displacing molecules along user-defined axes. The resulting structures can be optimised and their energies calculated using OPLS through MacroModel, GULP or xTB. The code was originally developed for molecular cages, but can also be applied to other molecular systems.

This code generates stacking-disordered structures of graphite using either a discrete Ising model, in which adjacent layers slip in one of two directions, or a continuous model that allows the layers to slide across the basal plane. Users can vary the interaction strengths, temperature, number of layers, unit-cell dimensions and interlayer spacing.