JuLIP: Julia Library for Interatomic Potentials
A package for rapid implementation and testing of new interatomic potentials and molecular simulation algorithms. There are versions for Julia v0.5.x, 0.6.x and 1.x. All development is for v1.x. Documentation is essentially non-existent but the inline documentations is reasonably complete, and there are extensive tests that can be read in the absence of examples.
The design of
JuLIP is heavily inspired by ASE.
The main motivation for
JuLIP is that, while
ASE is pure Python and hence
relies on external software to efficiently evaluate interatomic potentials,
Julia allows the implementation of fast potentials in pure Julia, often in just
a few lines of code.
ASE bindings compatible with
JuLIP are provided by
ASE.jl. There are also reverse
bindings available via
pyjulip which enable using
JuLIP models from
Contributions are very welcome, especially for producing examples and tutorials. Any questions or suggestions, please ask on , or simply open an issue.
The latest versions of JuLIP are no longer installed in the
To use these versions, you will first need to install the
MolSim registry via
] registry add https://github.com/JuliaMolSim/MolSim.git
Then, to install
] add Pkg.add("JuLIP")
to make sure the installation succeeded. If a test fails, please open an issue.
Most likely you will also want to ASE bindings; please see ASE.jl for more detail.
The following are some minimal examples to just get something to run.
Vacancy in a bulk Si cell
using JuLIP at = bulk(:Si, cubic=true) * 4 deleteat!(at, 1) set_calculator!(at, StillingerWeber()) minimise!(at) @show energy(at) # Visualisation is current not working # JuLIP.Visualise.draw(at) # (this will only work in a ipynb)
BulkSilicon.ipynb notebook under
examples for an extended
Construction of a Buckingham potential
using JuLIP r0 = rnn(:Al) pot = let A = 4.0, r0 = r0 @analytic r -> 6.0 * exp(- A * (r/r0 - 1.0)) - A * (r0/r)^6 end pot = pot * SplineCutoff(2.1 * r0, 3.5 * r0) # `pot` can now be used as a calculator to do something interesting ... # ... or something boring at = rattle!(bulk(:Fe, cubic=true) * 4, 0.1) energy(pot, at)
Site Potential with AD
using JuLIP # and EAM-like site potential f(R) = sqrt( 1.0 + sum( exp(-norm(r)) for r in R ) ) # wrap it into a site potential type => can be used as AbstractCalculator V = ADPotential(f) # evaluate V and ∇V R0 = [ @SVector rand(3) for n = 1:nneigs ] @show V(R0) @show (@D V(R0))