JuliaMolSim / DFTK.jl Star 507 Code Issues Pull requests Density-functional toolkit toolkit julia density-functional-theory computational-chemistry mathematical-analysis materials-science ab-initio numerical-analysis electronic-structure plane-wave kohn-sham Updated Dec 18, 2025 Julia
azadoks / PseudoPotentialIO.jl Star 8 Code Issues Pull requests Support for reading and using pseudopotentials in Julia density-functional-theory computational-chemistry materials-science ab-initio electronic-structure pseudopotential Updated Nov 18, 2025 Julia
huangli712 / ZenCore Star 3 Code Issues Pull requests Core library for the Zen computation framework vasp density-functional-theory ab-initio quantum-espresso julialang core-library wannier90 dynamical-mean-field-theory strongly-correlated-materials Updated Sep 30, 2025 Julia
MoogMt / LibAtomicSim Star 1 Code Issues Pull requests Multi-language library to deal with atomic simulations machine-learning molecular-dynamics ab-initio Updated Apr 17, 2022 Julia
MineralsCloud / QuasiHarmonicApprox.jl Star 0 Code Issues Pull requests Discussions A Julia version of https://github.com/MineralsCloud/qha (in progress) scientific-computing phonon ab-initio julia-package thermodynamic-properties quasi-harmonic-approximation Updated May 6, 2024 Julia
MineralsCloud / QuantumESPRESSOExpress.jl Star 0 Code Issues Pull requests Discussions A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO plugin solid-state-physics materials-science ab-initio quantum-espresso workflows julia-package Updated Dec 20, 2024 Julia