microsoft / skala Star 258 Code Issues Pull requests Skala exchange-correlation functional deep-learning density-functional-theory computational-chemistry quantum-chemistry exchange-correlation-functionals Updated Sep 6, 2026 Python
dftlibs / xcfun Star 61 Code Issues Pull requests XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives dft automatic-differentiation exchange-correlation-functionals Updated Nov 30, 2022 C++
llnl / inq Star 36 Code Issues Pull requests This is a mirror. Please check our main website on gitlab. dft hpc llnl exchange-correlation-functionals math-physics gpu-parallelization inq Updated Jan 14, 2026 C++
JuliaMolSim / Libxc.jl Star 25 Code Issues Pull requests Julia bindings to the libxc library for exchange-correlation functionals julia bindings density-functional-theory libxc electronic-structure exchange-correlation-functionals Updated Aug 25, 2026 Julia
SPARC-X / SPARC-atomSFE Star 4 Code Issues Pull requests Atomic structure calculations density-functional-theory pseudopotentials finite-element-method all-electron exchange-correlation-functionals atomic-structure Updated Aug 13, 2026 Python
teepanis / siam-quantum Star 0 Code Issues Pull requests Siam Quantum 2: An open-source C toolbox for quantum modeling and electronic structure development. density-functional-theory quantum-chemistry hartree-fock exchange-correlation-functionals quantum-molecular-dynamics Updated Feb 7, 2026 C