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Top 2 electronic-structure-calculations open source projects
SIRIUS
Domain specific library for electronic structure calculations
✭ 87
C++
python
fortran
CMake
Cuda
c
gpu
mpi
cuda
density-functional-theory
rocm
electronic-structure-calculations
pseudopotential
planewave
full-potential
lapw
QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
✭ 79
c
fortran
Cuda
basic
C++
CMake
chemistry
gpu
parallel-computing
cuda
density-functional-theory
computational-chemistry
gpu-acceleration
quantum-chemistry
hartree-fock
electronic-structure-calculations
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