#quantum-chemistry (22 Repositories)
Ranked open-source repositories tagged with #quantum-chemistry, scored by pull request acceptance likelihood and maintainer engagement velocity.
60.3%
61.9h
22 repositories tagged #quantum-chemistry
QMCPACK/qmcpack
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
microsoft/skala
Skala exchange-correlation functional
dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
bytedance/jaqmc
JAX accelerated Quantum Monte Carlo
cp2k/cp2k
Quantum chemistry and solid state physics software package
aiqm/torchani
TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
grimme-lab/dxtb
Efficient And Fully Differentiable Extended Tight-Binding
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
dralgroup/mlatom
AI-enhanced computational chemistry
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
NVIDIA/cuda-q-academic
This repo contains CUDA-Q Academic materials, including self-paced Jupyter notebook modules for building and optimizing hybrid quantum-classical algorithms using CUDA-Q.
quantumlib/OpenFermion
Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
atomistic-machine-learning/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
tblite/tblite
Light-weight tight-binding framework
block-hczhai/block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
MonitSharma/Learn-Quantum-Computing-For-Free
This Repository contains link to all the free resources to learn Quantum Computing, Maths, Physics etc.
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
FermiQC/Fermi.jl
Fermi quantum chemistry program