Trending repositories for topic quantum-chemistry
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Directory of Fortran codes on GitHub, arranged by topic
SchNetPack - Deep Neural Networks for Atomistic Systems
Curated list of open-source quantum software projects.
The electronic structure package for quantum computers.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Directory of Fortran codes on GitHub, arranged by topic
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
SchNetPack - Deep Neural Networks for Atomistic Systems
Curated list of open-source quantum software projects.
The electronic structure package for quantum computers.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Curated list of open-source quantum software projects.
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.
SchNetPack - Deep Neural Networks for Atomistic Systems
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Directory of Fortran codes on GitHub, arranged by topic
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
The electronic structure package for quantum computers.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Directory of Fortran codes on GitHub, arranged by topic
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Curated list of open-source quantum software projects.
SchNetPack - Deep Neural Networks for Atomistic Systems
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
The electronic structure package for quantum computers.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
Curated list of open-source quantum software projects.
A curated list of Python packages related to chemistry
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Directory of Fortran codes on GitHub, arranged by topic
Quantum chemistry program executor and IO standardizer (QCSchema).
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
SchNetPack - Deep Neural Networks for Atomistic Systems
The electronic structure package for quantum computers.
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
An intuitive programming package for simulating and analyzing Clifford circuits, quantum measurement, and stabilizer states with applications to many-body localization, classical shadows, quantum chem...
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
An intuitive programming package for simulating and analyzing Clifford circuits, quantum measurement, and stabilizer states with applications to many-body localization, classical shadows, quantum chem...
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Quantum chemistry program executor and IO standardizer (QCSchema).
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Directory of Fortran codes on GitHub, arranged by topic
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
A distributed compute and database platform for quantum chemistry.
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
Efficient parallel quantum chemistry DMRG in MPO formalism
The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Curated list of open-source quantum software projects.
A curated list of Python packages related to chemistry
SchNetPack - Deep Neural Networks for Atomistic Systems
The electronic structure package for quantum computers.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Directory of Fortran codes on GitHub, arranged by topic
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
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 p...
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
Directory of Fortran codes on GitHub, arranged by topic
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Efficient parallel quantum chemistry DMRG in MPO formalism
Orbital transfer and automatic multi-reference calculation for quantum chemistry
An intuitive programming package for simulating and analyzing Clifford circuits, quantum measurement, and stabilizer states with applications to many-body localization, classical shadows, quantum chem...
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generat...
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.
Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals