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ComposeAtoms

Collection of visualisation codes for atomistic materials simulation

Readme

ComposeAtoms

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codecov.io

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.

Requires JuLIP.jl

Current capabilities:

Examples

  • Graphene sheet

    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])

First Commit

05/01/2017

Last Touched

about 2 years ago

Commits

4 commits