Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Updated
Jun 19, 2024 - Python
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.
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.
Parsers and algorithms for computational chemistry logfiles
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
A distributed compute and database platform for quantum chemistry.
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
OpenFermion plugin to interface with the electronic structure package Psi4.
OpenFermion plugin to interface with the electronic structure package PySCF.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Notebook-integrated tools for molecular simulation and visualization
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