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.
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Updated
Jun 13, 2024 - Python
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 Swiss Army Knife of Applied Quantum Technology
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Quantum chemistry and solid state physics software package
Directory of Fortran codes on GitHub, arranged by topic
Workflow for generate a database of proteins with quantum properties
scalable molecular simulation
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Fast and simple way to electronic structure methods.
NWChem: Open Source High-Performance Computational Chemistry
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Package for the calculating electric fields and ESP in molecular systems.
Parsers and algorithms for computational chemistry logfiles
Nix expressions for HPC/Quantum chemistry software packages
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
Open Computational Chemistry in C++
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