quantum-chemistry 开源项目推荐（1,306 个）

deepchem /deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

PennyLaneAI /pennylane

PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.

qosf /awesome-quantum-software

开源量子软件项目精选列表。

quantumlib /OpenFermion

用于编译和分析量子算法以模拟电子结构的Python包。

lmmentel /awesome-python-chemistry

A curated list of Python packages related to chemistry

cp2k /cp2k

量子化学与固态物理软件包

psi4 /psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

atomistic-machine-learning /schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

grimme-lab /xtb

半经验扩展紧束缚程序包

JuDFTteam /best-of-atomistic-machine-learning

一份优秀原子尺度机器学习项目的排名列表。

PennyLaneAI /demos

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

nwchemgit /nwchem

NWChem：开源高性能计算化学

aiqm /torchani

TorchANI 2.0 是一个开源库，支持 ANI 风格神经网络原子间势的培训、开发和研究。它最初由Roitberg团队开发并维护。

cclib /cclib

用于计算化学日志文件的解析器和算法

deepqmc /deepqmc

Deep learning quantum Monte Carlo for electrons in real space

QMCPACK /qmcpack

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

NVIDIA /cuda-q-academic

This repo contains CUDA-Q Academic materials, including self-paced Jupyter notebook modules for building and optimizing hybrid quantum-classical algorithms using CUDA-Q.

Beliavsky /Fortran-code-on-GitHub

Directory of Fortran codes on GitHub, arranged by topic

eclipse-qrisp /Qrisp

Qrisp - The next generation of quantum algorithm development

Quantum-Accelerators /quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.