Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Updated
May 10, 2024 - Python
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
The electronic structure package for quantum computers.
Quantum chemistry and solid state physics software package
Curated list of open-source quantum software projects.
SchNetPack - Deep Neural Networks for Atomistic Systems
A curated list of Python packages related to chemistry
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
Parsers and algorithms for computational chemistry logfiles
NWChem: Open Source High-Performance Computational 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
Semiempirical Extended Tight-Binding Program Package
QHack—The one-of-a-kind quantum computing hackathon
Accurate Neural Network Potential on PyTorch
Quantum circuits for simulations of quantum chemistry and materials.
Quantum chemistry program executor and IO standardizer (QCSchema).
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Geometry optimization code that includes the TRIC coordinate system
Deep learning quantum Monte Carlo for electrons in real space
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