Topic: quantum-chemistry Goto Github

👇 Here are 628 public repositories matching this topic...

aiqm / aimnet
quantum-chemistry,Atoms In Molecules Neural Network Potential
Organization: aiqm
chemistry deep-learning molecular-dynamics molecular-modeling molecular-simulation neural-network quantum-chemistry quantum-mechanics

aiqm / torchani
quantum-chemistry,Accurate Neural Network Potential on PyTorch
Organization: aiqm
Home Page: https://aiqm.github.io/torchani/
deep-learning force-field molecular-simulation neural-network quantum-chemistry quantum-mechanics

airi-institute / nabladft
quantum-chemistry,nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Organization: airi-institute
Home Page: https://doi.org/10.1039/D2CP03966D
benchmark machine-learning molecular-modeling quantum-chemistry dataset density-functional-theory dft

atomistic-machine-learning / schnetpack
quantum-chemistry,SchNetPack - Deep Neural Networks for Atomistic Systems
Organization: atomistic-machine-learning
machine-learning neural-network quantum-chemistry condensed-matter molecular-dynamics

autodesk / molecular-design-toolkit
quantum-chemistry,Notebook-integrated tools for molecular simulation and visualization
Organization: autodesk
Home Page: http://moldesign.bionano.autodesk.com
chemistry notebook python simulation molecular-dynamics quantum-chemistry docker jupyter

beliavsky / fortran-code-on-github
quantum-chemistry,Directory of Fortran codes on GitHub, arranged by topic
User: beliavsky
fortran list cfd earth-science electronic-structure linear-algebra machine-learning numerical-integration numerical-optimization quantum-chemistry statistics finite-elements nwp

cclib / cclib
quantum-chemistry,Parsers and algorithms for computational chemistry logfiles
Organization: cclib
Home Page: https://cclib.github.io/
python computational-chemistry quantum-chemistry hacktoberfest

cp2k / cp2k
quantum-chemistry,Quantum chemistry and solid state physics software package
Organization: cp2k
Home Page: https://www.cp2k.org
hpc material-science quantum-chemistry simulation

deepchem / deepchem
quantum-chemistry,Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Organization: deepchem
Home Page: https://deepchem.io/
drug-discovery quantum-chemistry deep-learning biology materials-science hacktoberfest

deepqmc / deepqmc
quantum-chemistry,Deep learning quantum Monte Carlo for electrons in real space
Organization: deepqmc
quantum-chemistry quantum-monte-carlo deep-learning electrons

dftd4 / dftd4
quantum-chemistry,Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Organization: dftd4
Home Page: https://dftd4.readthedocs.io
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema fortran-package-manager

diffqc / dqc
quantum-chemistry,Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Organization: diffqc
Home Page: https://dqc.readthedocs.io/
quantum-chemistry density-functional-theory automatic-differentiation computational-chemistry computational-physics hartree-fock

eljost / pysisyphus
quantum-chemistry,Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
User: eljost
quantum-chemistry transition-states intrinsic-reaction-coordinate excited-states optimization

fermiqc / fermi.jl
quantum-chemistry,Fermi quantum chemistry program
Organization: fermiqc
quantum-chemistry chemistry julia molecular-modeling coupled-cluster hartree-fock mp2 physics

gncs / molgym
quantum-chemistry,Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
User: gncs
reinforcement-learning quantum-chemistry molecular-design

grimme-lab / xtb
quantum-chemistry,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
quantum-chemistry tight-binding computational-chemistry atomistic-simulations force-field

grimme-lab / xtb-python
quantum-chemistry,Python API for the extended tight binding program package
Organization: grimme-lab
Home Page: https://xtb-python.readthedocs.io
tight-binding quantum-chemistry computational-chemistry

johncoogan / learnquantum
quantum-chemistry,Repo of resources to help learn about quantum computing.
User: johncoogan
quantum-computing quantum-mechanics quantum quantum-chemistry

josejimenezluna / delfta
quantum-chemistry,Δ-QML for medicinal chemistry
User: josejimenezluna
machine-learning deep-learning pytorch quantum-chemistry

judftteam / best-of-atomistic-machine-learning
quantum-chemistry,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials

jvalegre / aqme
quantum-chemistry,Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
User: jvalegre
cheminformatics python quantum-chemistry workflows automation reproducibility jupyter-notebooks

leeping / geometric
quantum-chemistry,Geometry optimization code that includes the TRIC coordinate system
User: leeping
Home Page: https://geometric.readthedocs.io/
optimization quantum-chemistry

lmmentel / awesome-python-chemistry
quantum-chemistry,A curated list of Python packages related to chemistry
User: lmmentel
chemistry quantum-chemistry python-chemistry molecular-dynamics simulation computational-chemistry atomistic-simulations

merzlab / quick
quantum-chemistry,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
chemistry computational-chemistry cuda density-functional-theory electronic-structure-calculations gpu gpu-acceleration hartree-fock parallel-computing quantum-chemistry

mishima-syk / psikit
quantum-chemistry,psi4+RDKit
Organization: mishima-syk
cheminformatics chemistry chemoinformatics psi quantum-chemistry rdkit

molmod / psiflow
quantum-chemistry,scalable molecular simulation
Organization: molmod
Home Page: https://molmod.github.io/psiflow/
coupled-cluster cp2k dft enhanced-sampling free-energy-calculations gpaw machine-learning molecular-dynamics orca-quantum-chemistry plumed2

molssi / qcelemental
quantum-chemistry,Periodic table, physical constants, and molecule parsing for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCElemental/
python chemistry physical-constant periodic-table standards nist codata computational-chemistry quantum-chemistry

molssi / qcengine
quantum-chemistry,Quantum chemistry program executor and IO standardizer (QCSchema).
Organization: molssi
Home Page: https://molssi.github.io/QCEngine/
quantum-chemistry python3 computational-chemistry standards chemistry

molssi / qcfractal
quantum-chemistry,A distributed compute and database platform for quantum chemistry.
Organization: molssi
Home Page: https://molssi.github.io/QCFractal/
quantum-chemistry distributed-computing python database-platform computational-chemistry

molssi / qcschema
quantum-chemistry,A Schema for Quantum Chemistry
Organization: molssi
Home Page: http://molssi-qc-schema.readthedocs.io/en/latest/index.html#
quantum-chemistry schema

nwchemgit / nwchem
quantum-chemistry,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry

openmopac / mopac
quantum-chemistry,Molecular Orbital PACkage
Organization: openmopac
Home Page: http://openmopac.net
quantum-chemistry electronic-structure molecular-orbital-theory semiempirical-methods

pennylaneai / pennylane
quantum-chemistry,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.
Organization: pennylaneai
Home Page: https://pennylane.ai
quantum machine-learning deep-learning neural-network optimization quantum-computing quantum-machine-learning automatic-differentiation tensorflow pytorch

pennylaneai / qml
quantum-chemistry,Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Organization: pennylaneai
Home Page: https://pennylane.ai/qml
quantum-machine-learning qml demo tutorials key-concepts quantum-computing automatic-differentiation pytorch tensorflow autograd neural-networks quantum-chemistry

psi4 / psi4
quantum-chemistry,Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Organization: psi4
Home Page: http://psicode.org
c-plus-plus chemistry computational-chemistry physics python quantum-chemistry

qcscine / sparrow
quantum-chemistry,
Organization: qcscine
Home Page: https://scine.ethz.ch
chemistry computational-chemistry quantum-chemistry

qmcpack / qmcpack
quantum-chemistry,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
Organization: qmcpack
Home Page: http://www.qmcpack.org
quantum-monte-carlo electronic-structure c-plus-plus high-performance-computing quantum-chemistry cuda gpu hpc mpi

qosf / awesome-quantum-software
quantum-chemistry,Curated list of open-source quantum software projects.
Organization: qosf
quantum-computing quantum-algorithms quantum-chemistry quantum-computer-simulator quantum-annealing quantum-programming-language compilers quantum-compiler quantum-computer quantum-circuits

quantum-accelerators / quacc
quantum-chemistry,quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Organization: quantum-accelerators
Home Page: https://quantum-accelerators.github.io/quacc/
dft computational-materials-science quantum-chemistry quantum-mechanics database high-throughput workflow python chemistry hpc

quantumlib / openfermion
quantum-chemistry,The electronic structure package for quantum computers.
Organization: quantumlib
electronic-structure quantum-algorithms quantum-chemistry quantum-computing quantum-programming-language

quantumlib / openfermion-cirq
quantum-chemistry,Quantum circuits for simulations of quantum chemistry and materials.
Organization: quantumlib
electronic-structure quantum-algorithms quantum-chemistry quantum-computing

quantumlib / openfermion-psi4
quantum-chemistry,OpenFermion plugin to interface with the electronic structure package Psi4.
Organization: quantumlib
electronic-structure quantum-algorithms quantum-chemistry quantum-computing quantum-programming-language

quantumlib / openfermion-pyscf
quantum-chemistry,OpenFermion plugin to interface with the electronic structure package PySCF.
Organization: quantumlib
quantum-computing quantum-chemistry quantum-algorithms quantum-programming-language electronic-structure

qubekit / qubekit
quantum-chemistry, Quantum Mechanical Bespoke Force Field Derivation Toolkit
Organization: qubekit
Home Page: https://blogs.ncl.ac.uk/danielcole/qube-force-field/
computational-chemistry bioinformatics quantum-chemistry

sandbox-quantum / tangelo
quantum-chemistry,A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
Organization: sandbox-quantum
Home Page: https://sandbox-quantum.github.io/Tangelo/
chemistry nisq ft drug-design drug-discovery quantum quantum-algorithms quantum-chemistry quantum-computing

stefanch / sgdml
quantum-chemistry,sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
User: stefanch
Home Page: http:/www.sgdml.org
machine-learning molecular-force-fields molecular-dynamics gaussian-process quantum-chemistry

tblite / tblite
quantum-chemistry,Light-weight tight-binding framework
Organization: tblite
Home Page: https://tblite.readthedocs.io
tight-binding quantum-chemistry fortran-package-manager

tencent-alchemy / alchemy
quantum-chemistry,
Organization: tencent-alchemy
Home Page: https://alchemy.tencent.com/
quantum-chemistry graph-neural-networks machine-learning deep-learning graph-representation-learning mpnn-model

theochem / iodata
quantum-chemistry,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/
quantum-chemistry quantum-chemistry-programs quantum-chemistry-packages computational-chemistry computational-biology computational-physics file-format-converter data-parsing json-schema theoretical-chemistry

xanaduai / qhack2022
quantum-chemistry,QHack—The one-of-a-kind quantum computing hackathon
Organization: xanaduai
Home Page: https://qhack.ai
quantum-computing hackathon quantum-machine-learning quantum-chemistry quantum