Transire generates and manipulates crystalline interface structures built on the Atomic Simulation Environment (ASE). A number of search methods are available to minimize the interface energy, including a random walk Markov Chain search and rotations of one slab relative to the other.
Energy calculations are performed using CP2K or LAMMPS, and any method available in either can be used for calculating the interface energy. The electron transport properties across the interface can be calculated using the non-equilibrium Green's function (NEGF) method implemented in ASE (requires CP2K calculation).
Transire is Latin for "to cross over" in reference to transport across the interface.