#computational-chemistry (25 Repositories)
Ranked open-source repositories tagged with #computational-chemistry, scored by pull request acceptance likelihood and maintainer engagement velocity.
57.0%
51.8h
25 repositories tagged #computational-chemistry
Hello-QM/catgo-LRG
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.
OpenFreeEnergy/openfe
The Open Free Energy toolkit
microsoft/skala
Skala exchange-correlation functional
dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
OpenChemistry/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
mzmine/mzmine
mzmine source code repository
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
OpenBioSim/biosimspace
An interoperable Python framework for biomolecular simulation.
JuliaMolSim/DFTK.jl
Density-functional toolkit
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
RMeli/spyrmsd
📐 Symmetry-corrected RMSD in Python
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
grimme-lab/dxtb
Efficient And Fully Differentiable Extended Tight-Binding
chemfiles/chemfiles
Library for reading and writing chemistry files
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
dralgroup/mlatom
AI-enhanced computational chemistry
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
glotzerlab/freud
Powerful, efficient particle trajectory analysis in scientific Python.
crest-lab/crest
CREST - A program for the automated exploration of low-energy molecular chemical space.
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
gnina/gnina
A deep learning framework for molecular docking
molinfo-vienna/CDPKit
The Chemical Data Processing Toolkit
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.
mir-group/allegro
Allegro is a code for building highly scalable E(3)-equivariant interatomic potentials
westpa/westpa
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis