#计算机科学#Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
#计算机科学#PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Built by researchers, for research.
Curated list of open-source quantum software projects.
#算法刷题#The electronic structure package for quantum computers.
A curated list of Python packages related to chemistry
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
#计算机科学#SchNetPack - Deep Neural Networks for Atomistic Systems
Semiempirical Extended Tight-Binding Program Package
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
NWChem: Open Source High-Performance Computational Chemistry
#Awesome#🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
#计算机科学#Accurate Neural Network Potential on PyTorch
#计算机科学#Deep learning quantum Monte Carlo for electrons in real space
Parsers and algorithms for computational chemistry logfiles
#计算机科学#Directory of Fortran codes on GitHub, arranged by topic
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...
Quantum circuits for simulations of quantum chemistry and materials.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
#计算机科学#nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset