quantum-chemistry

There are 54 repositories under quantum-chemistry topic.

deepchem / deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
biology deep-learning drug-discovery hacktoberfest materials-science quantum-chemistry
Language:Python 5111
pennylane
PennyLaneAI / pennylane
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
autograd automatic-differentiation cirq deep-learning differentiable-computing hacktoberfest jax machine-learning neural-network optimization python pytorch qiskit qml quantum quantum-chemistry quantum-computing quantum-machine-learning strawberryfields tensorflow
Language:Python 2112
quantumlib / OpenFermion
The electronic structure package for quantum computers.
quantum-computing quantum-chemistry quantum-algorithms quantum-programming-language electronic-structure
Language:Python 1474
qosf / awesome-quantum-software
Curated list of open-source quantum software projects.
quantum-computing quantum-algorithms quantum-chemistry quantum-computer-simulator quantum-annealing quantum-programming-language compilers quantum-compiler quantum-computer quantum-circuits quantum-circuit-simulator quantum-programs quantum-simulators quantum-assembly
1342
lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
chemistry quantum-chemistry python-chemistry molecular-dynamics simulation computational-chemistry atomistic-simulations
1026
psi4 / psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
quantum-chemistry c-plus-plus python computational-chemistry chemistry physics
Language:C++ 920
cp2k / cp2k
Quantum chemistry and solid state physics software package
quantum-chemistry simulation hpc material-science
Language:Fortran 756
atomistic-machine-learning / schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
condensed-matter machine-learning molecular-dynamics neural-network quantum-chemistry
Language:Python 721
xtb
grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
quantum-chemistry tight-binding computational-chemistry atomistic-simulations force-field
Language:Fortran 525
qml
PennyLaneAI / qml
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
quantum-machine-learning qml demo tutorials key-concepts quantum-computing automatic-differentiation pytorch tensorflow autograd neural-networks quantum-chemistry
Language:Python 496
nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry
Language:Fortran 460
torchani
aiqm / torchani
Accurate Neural Network Potential on PyTorch
deep-learning neural-network quantum-mechanics quantum-chemistry molecular-simulation force-field
Language:Python 431
deepqmc / deepqmc
Deep learning quantum Monte Carlo for electrons in real space
deep-learning electrons quantum-chemistry quantum-monte-carlo
Language:Python 324
cclib / cclib
Parsers and algorithms for computational chemistry logfiles
computational-chemistry hacktoberfest python quantum-chemistry
Language:Python 309
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
quantum-monte-carlo electronic-structure c-plus-plus high-performance-computing quantum-chemistry cuda gpu hpc mpi
Language:C++ 281
quantumlib / OpenFermion-Cirq
Quantum circuits for simulations of quantum chemistry and materials.
quantum-computing quantum-algorithms quantum-chemistry electronic-structure
Language:Python 272
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
242
JohnCoogan / learnquantum
Repo of resources to help learn about quantum computing.
quantum-computing quantum-mechanics quantum quantum-chemistry
172
Autodesk / molecular-design-toolkit
Notebook-integrated tools for molecular simulation and visualization
chemistry notebook python simulation molecular-dynamics quantum-chemistry docker jupyter
Language:Python 164
MolSSI / QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
quantum-chemistry python3 computational-chemistry standards chemistry
Language:Python 152
dftd4
dftd4 / dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema fortran-package-manager
Language:Fortran 144
MolSSI / QCFractal
A distributed compute and database platform for quantum chemistry.
quantum-chemistry distributed-computing python database-platform computational-chemistry
Language:Python 140
leeping / geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
optimization quantum-chemistry
Language:Python 138
quacc
Quantum-Accelerators / quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
dft computational-materials-science quantum-chemistry quantum-mechanics database high-throughput workflow python chemistry hpc
Language:Python 137
stefanch / sGDML
sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
machine-learning molecular-force-fields molecular-dynamics gaussian-process quantum-chemistry
Language:Python 135
AIRI-Institute / nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
benchmark dataset density-functional-theory dft machine-learning molecular-modeling quantum-chemistry
Language:Python 133
merzlab / QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
quantum-chemistry hartree-fock density-functional-theory parallel-computing gpu-acceleration computational-chemistry electronic-structure-calculations cuda gpu chemistry
Language:C 133
MolSSI / QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
python chemistry physical-constant periodic-table standards nist codata computational-chemistry quantum-chemistry
Language:Python 131
Fermi.jl
FermiQC / Fermi.jl
Fermi quantum chemistry program
quantum-chemistry chemistry julia molecular-modeling coupled-cluster hartree-fock mp2 physics
Language:Julia 128
theochem / iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
quantum-chemistry quantum-chemistry-programs quantum-chemistry-packages computational-chemistry computational-biology computational-physics file-format-converter data-parsing json-schema theoretical-chemistry molecular-mechanics molecular-dynamics molecular-simulation input-output file-formats file-format-library molecular-dynamics-simulation file-conversion file-converter molecular-electronic-structure
Language:Python 118
gncs / molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
reinforcement-learning quantum-chemistry molecular-design
Language:Python 113
tencent-alchemy / Alchemy
quantum-chemistry graph-neural-networks machine-learning deep-learning graph-representation-learning mpnn-model
Language:Python 113
quantumlib / OpenFermion-PySCF
OpenFermion plugin to interface with the electronic structure package PySCF.
quantum-computing quantum-chemistry quantum-algorithms quantum-programming-language electronic-structure
Language:Python 105
openmopac / mopac
Molecular Orbital PACkage
quantum-chemistry electronic-structure molecular-orbital-theory semiempirical-methods
Language:Fortran 102
diffqc / dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
quantum-chemistry density-functional-theory automatic-differentiation computational-chemistry computational-physics hartree-fock
Language:Python 98
josejimenezluna / delfta
Δ-QML for medicinal chemistry
machine-learning deep-learning pytorch quantum-chemistry
Language:Python 94