Projects in Awesome Lists by JuliaMolSim
A curated list of projects in awesome lists by JuliaMolSim .
https://github.com/juliamolsim/dftk.jl
Density-functional toolkit
ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit
Last synced: 13 Apr 2025
https://github.com/JuliaMolSim/DFTK.jl
Density-functional toolkit
ab-initio computational-chemistry density-functional-theory electronic-structure julia kohn-sham materials-science mathematical-analysis numerical-analysis plane-wave toolkit
Last synced: 20 Nov 2024
https://github.com/juliamolsim/molly.jl
Molecular simulation in Julia
julia lennard-jones molecular-dynamics molecular-simulation physics-simulation protein-structure structural-bioinformatics
Last synced: 14 Apr 2025
https://github.com/juliamolsim/julip.jl
Julia Library for Interatomic Potentials
Last synced: 13 Apr 2025
https://github.com/juliamolsim/atomsbase.jl
A Julian abstract interface for atomic structures.
Last synced: 16 Mar 2025
https://github.com/juliamolsim/ase.jl
Julia Bindings for Atomic Simulation Environment
julia julia-language julialang
Last synced: 10 Apr 2025
https://github.com/JuliaMolSim/ASE.jl
Julia Bindings for Atomic Simulation Environment
julia julia-language julialang
Last synced: 01 Feb 2025
https://github.com/juliamolsim/libxc.jl
Julia bindings to the libxc library for exchange-correlation functionals
bindings density-functional-theory electronic-structure exchange-correlation-functionals julia libxc
Last synced: 22 Nov 2024
https://github.com/juliamolsim/atomscalculators.jl
A Julian abstract interface for atomistic calculators.
Last synced: 16 Mar 2025
https://github.com/juliamolsim/molsim
Registry for Molecular Simulation Packages
Last synced: 22 Nov 2024
https://github.com/juliamolsim/neighbourlists.jl
neighbour list for particle simulations based on matscipy
Last synced: 13 Apr 2025
https://github.com/juliamolsim/juliacon2021
Birds of Feather discussion at the Juliacon2021
Last synced: 16 Mar 2025
https://github.com/juliamolsim/dftfunctionals.jl
Interface and Julia implementation of exchange-correlation functionals
Last synced: 16 Mar 2025
https://github.com/juliamolsim/geometryoptimization.jl
Geometry optimization for molecular simulation
Last synced: 16 Mar 2025
https://github.com/juliamolsim/molssi_workshop
Content for intro to Julia lesson at MolSSI workshop on Julia for computational materials and molecular science!
Last synced: 22 Nov 2024
https://github.com/juliamolsim/pseudolibrary
Repository to host tarballs of standard pseudopotential libraries
Last synced: 16 Mar 2025
https://github.com/juliamolsim/juliamolsim.github.io
The website of the JuliaMolSim organisation
Last synced: 22 Nov 2024
https://github.com/juliamolsim/molsimpy.jl
Python bindings for molecular simulations
Last synced: 16 Mar 2025
https://github.com/juliamolsim/electronicstructure.jl
Trial setup for electronic structure
Last synced: 16 Mar 2025
https://github.com/juliamolsim/juliamolsim_logo
playing around with a logo for the org!
Last synced: 16 Mar 2025
https://github.com/juliamolsim/empiricalpotentials.jl
Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators
Last synced: 16 Mar 2025
https://github.com/juliamolsim/atomscalculatorsutilities.jl
Utilities for implementing AtomsCalculators
Last synced: 16 Mar 2025
https://github.com/juliamolsim/atomsbuilder.jl
Convenient building of atomic structures
Last synced: 16 Mar 2025
https://github.com/juliamolsim/pseudopotentialdata.jl
Use standard solid-state pseudopotentials in Julia
Last synced: 16 Mar 2025