Visualisation of atomistic configurations, mostly for materials science (rather than molecules). At the moment, this collection of codes is experimental, but hopefully it will grow into a useful module.
using ComposeAtoms, JuLIP at = JuLIP.ASE.graphene_nanoribbon(4, 10) JuLIP.swapxy!(JuLIP.swapyz!(at)) display(at, atradius=0.35)
Edge Dislocation in Bulk Silicon (110 plane)
(the core is not equilibrated!)
using ComposeAtoms, JuLIP, MaterialsScienceTools at = MaterialsScienceTools.Silicon.edge_dipole_110(D = 10, L = (20, 10)) set_pbc!(at, (false, false, true)) a0 = rnn("Si") display_layers(at, [1.9, 0.0], rcut = 1.4 * a0, axis = [0, 16*a0, 6*a0, 19*a0])
about 2 years ago