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@JuliaMolSim

Molecular Simulation in Julia

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  1. AtomsBase.jl AtomsBase.jl Public

    A Julian abstract interface for atomic structures.

    Julia 100 22

  2. Atomistic.jl Atomistic.jl Public

    JuliaMolSim "umbrella" package that re-exports multiple core ecosystem packages.

    Julia

  3. DFTK.jl DFTK.jl Public

    Density-functional toolkit

    Julia 538 110

  4. Molly.jl Molly.jl Public

    Molecular simulation in Julia

    Julia 494 71

  5. AtomsCalculators.jl AtomsCalculators.jl Public

    A Julian abstract interface for atomistic calculators.

    Julia 17 2

  6. JuliaMolSim.github.io JuliaMolSim.github.io Public

    The website of the JuliaMolSim organisation

    JavaScript 6 5

Repositories

Showing 10 of 28 repositories
  • Molly.jl Public

    Molecular simulation in Julia

    JuliaMolSim/Molly.jl's past year of commit activity
    Julia 494 71 6 (1 issue needs help) 9 Updated Sep 28, 2026
  • DFTK.jl Public

    Density-functional toolkit

    JuliaMolSim/DFTK.jl's past year of commit activity
    Julia 538 MIT 110 105 (4 issues need help) 35 Updated Sep 24, 2026
  • DftFunctionals.jl Public

    Interface and Julia implementation of exchange-correlation functionals

    JuliaMolSim/DftFunctionals.jl's past year of commit activity
    Julia 9 MIT 10 2 3 Updated Sep 14, 2026
  • Libxc.jl Public

    Julia bindings to the libxc library for exchange-correlation functionals

    JuliaMolSim/Libxc.jl's past year of commit activity
    Julia 25 MIT 8 2 0 Updated Sep 14, 2026
  • GeometryOptimization.jl Public

    Geometry optimization for molecular simulation

    JuliaMolSim/GeometryOptimization.jl's past year of commit activity
    Julia 9 MIT 2 4 7 Updated Sep 4, 2026
  • PseudoPotentialIO.jl Public

    Support for reading and using pseudopotentials in Julia

    JuliaMolSim/PseudoPotentialIO.jl's past year of commit activity
    Julia 9 MIT 8 2 3 Updated Aug 27, 2026
  • LOBPCGEigensolver.jl Public

    Stability-focused LOBPCG eigensolver

    JuliaMolSim/LOBPCGEigensolver.jl's past year of commit activity
    Julia 0 MIT 1 0 0 Updated Aug 26, 2026
  • JuliaMolSim.github.io Public

    The website of the JuliaMolSim organisation

    JuliaMolSim/JuliaMolSim.github.io's past year of commit activity
    JavaScript 6 5 0 0 Updated Jul 24, 2026
  • AtomsBase.jl Public

    A Julian abstract interface for atomic structures.

    JuliaMolSim/AtomsBase.jl's past year of commit activity
    Julia 100 MIT 22 33 3 Updated Jul 3, 2026
  • PseudoPotentialData.jl Public

    Use standard solid-state pseudopotentials in Julia

    JuliaMolSim/PseudoPotentialData.jl's past year of commit activity
    Julia 1 MIT 0 2 0 Updated Jun 24, 2026
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