#computational-chemistry (12 Repositories)
Ranked open-source repositories tagged with #computational-chemistry, scored by pull request acceptance likelihood and maintainer engagement velocity.
46.1%
41.4h
12 repositories tagged #computational-chemistry
microsoft/skala
Skala exchange-correlation functional
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
mzmine/mzmine
mzmine source code repository
dralgroup/mlatom
AI-enhanced computational chemistry
JuliaMolSim/DFTK.jl
Density-functional toolkit
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
SMTG-Bham/doped
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.