quantum-chemistry
There are 877 repositories under quantum-chemistry topic.
deepchem/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
PennyLaneAI/pennylane
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
quantumlib/OpenFermion
The electronic structure package for quantum computers.
qosf/awesome-quantum-software
Curated list of open-source quantum software projects.
lmmentel/awesome-python-chemistry
A curated list of Python packages related to chemistry
psi4/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
cp2k/cp2k
Quantum chemistry and solid state physics software package
atomistic-machine-learning/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
PennyLaneAI/qml
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
aiqm/torchani
Accurate Neural Network Potential on PyTorch
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
deepqmc/deepqmc
Deep learning quantum Monte Carlo for electrons in real space
cclib/cclib
Parsers and algorithms for computational chemistry logfiles
Beliavsky/Fortran-code-on-GitHub
Directory of Fortran codes on GitHub, arranged by topic
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
quantumlib/OpenFermion-Cirq
Quantum circuits for simulations of quantum chemistry and materials.
JohnCoogan/learnquantum
Repo of resources to help learn about quantum computing.
Quantum-Accelerators/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
Autodesk/molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
AIRI-Institute/nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
leeping/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
stefanch/sGDML
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
FermiQC/Fermi.jl
Fermi quantum chemistry program
theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
openmopac/mopac
Molecular Orbital PACkage
gncs/molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
molmod/psiflow
scalable molecular simulation
sandbox-quantum/Tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.