#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
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...
#计算机科学#Directory of Fortran codes on GitHub, arranged by topic
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