Python Quantum-chemistry Resources

IBM Quantum Challenge 2021 Introduction Commemorating the 40-year anniversary of the Physics of Computation conference, and 5-year anniversary of IBM

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation [OpenReview] [arXiv] [Code] The official implementation of GeoDiff: A Geome

Contributors: @JongheumJung, @YoonjaeChung, @GyunghunKim Abstract In the regime of a global pandemic, leaders around the world need to consider variou

TEQS Welcome to The Eigensolver Quantum School, a crash course designed by students for students. The aim of this program is to take someone who has n

QICK: Quantum Instrumentation Control Kit The QICK is a kit of firmware and software to use the Xilinx RFSoC to control quantum systems. It consists o

IBM Quantum Challenge Africa 2021 To ensure Africa is able to apply quantum computing to solve problems relevant to the continent, the IBM Research La

PWF 2021 Física Sin Fronteras es un proyecto del Centro Internacional de Física Teórica (ICTP) en Trieste Italia. El ICTP es un centro dedicado a fome

By: Seanpm2001, Meadows Et; Al. Top README.md Read this article in a different language Sorted by: A-Z Sorting options unavailable ( af Afrikaans Afri

Self-Correcting Quantum Many-Body Control using Reinforcement Learning with Tensor Networks This repository contains the code and data for the corresp

Effect of Different Encodings and Distance Functions on Quantum Instance-based Classifiers The repository contains the code to reproduce the experimen

Current gate-based quantum computers have the potential to provide a computational advantage if algorithms use quantum hardware efficiently.

QVC Optimizer Review Code for the paper "An Empirical Review of Optimization Techniques for Quantum Variational Circuits". Each of the python files ca

About The Python code for the paper A Hybrid Quantum-Classical Algorithm for Robust Fitting The demo program was only tested under Conda in a standard

asciiMOL A basic molecule viewer written in Python, using curses; Thus, meant for linux terminals. This is an alpha version, featuring: Opening defaul

A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.

Boltzmann visualization - Visualize the Boltzmann distribution for simple quantum models of molecular motion

Qcover is an open source effort to help exploring combinatorial optimization problems in Noisy Intermediate-scale Quantum(NISQ) processor. It is devel

The best way to use this material is by forking it by click the Fork button at the top, right corner. Then you will get your own copy to play with! Th

Supplementary materials to "Spin-optomechanical quantum interface enabled by an ultrasmall mechanical and optical mode volume cavity" by H. Raniwala,

DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and rapid exploration is supported through the use of autoplotting with carefully considered automatic data labelling and simplification options enabling production of publication quality plots.

The Qis|krypt⟩ is a software suite of protocols of quantum cryptography and quantum communications, as well, other protocols and algorithms, built using IBM’s open-source Software Development Kit for quantum computing Qiskit. ⚛️ 🔐

PySDM PySDM is a package for simulating the dynamics of population of particles. It is intended to serve as a building block for simulation systems mo

QTicTacToe Quantum version of the game Tic Tac Toe. This game was inspired by the game at this site. Installation The game requires the qiskit python

Awesome AI books Some awesome AI related books and pdfs for downloading and learning. Preface This repo only used for learning, do not use in business

The best way to use this material is by forking it by click the Fork button at the top, right corner. Then you will get your own copy to play with! Th

Amazon Braket Python SDK The Amazon Braket Python SDK is an open source library that provides a framework that you can use to interact with quantum co

Reaction Mechanism Generator (RMG) Description This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatic

GDSHelpers GDSHelpers in an open-source package for automatized pattern generation for nano-structuring. It allows exporting the pattern in the GDSII-

Chemicology Chemical Analysis Calculator, to solve problems efficiently by displaying whole solution. Go to releases for downloading .exe, .dmg, Linux

TensorLy_Quantum TensorLy-Quantum is a Python library for Tensor-Based Quantum Machine Learning that builds on top of TensorLy and PyTorch. Website: h

OctaDist Octahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes. https://octadist.github.io/ Registe

NetKet NetKet is an open-source project delivering cutting-edge methods for the study of many-body quantum systems with artificial neural networks and

Welcome to the cuQuantum repository! This public repository contains two sets of files related to the NVIDIA cuQuantum SDK: samples: All C/C++ sample

naqs-for-quantum-chemistry This repository contains the codebase developed for the paper Autoregressive neural-network wavefunctions for ab initio qua

Documentation | External Resources | Datasets | Examples ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect and

关于实现的一点说明 山东大学 2020级 苏博南 www.subonan.com 文件说明 tools.py 这里面主要有两个函数： resize(a, lenb) 这其实是我找同学写的一个小算法hhh。给出一个$28\times 28$的方阵a，返回一个$lenb\times lenb$的方阵。因

quantum_computing this repo contains everything i learn about quantum computing and algorithm on quantum computing what is aquantum computing quantum

GebPy is a Python-based, open source tool for the generation of geological data of minerals, rocks and complete lithological sequences. The data can be generated randomly or with respect to user-defined constraints, for example a specific element concentration within minerals and rocks or the order of units within a complete lithological profile.

elemenpy Hello! elements.py is a small Python periodic table module that is used for calling certain information about an element. Installation Instal

MDAnalysis Repository README [*] MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale,

LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and

Nim game Running the game To run the program just launch : python3 game.py Rules This game is inspiring from the Nim game. You are 2 players face to f

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural ne

QML is a Python2/3-compatible toolkit for representation learning of properties of molecules and solids.

Deep Thought An artificial intelligence based on 5-dimensional quantum selection. Algorithm The payload Make an random bit array (e.g. 1101...) Conver

ReCirq Research using Cirq! This project contains modules for running quantum computing applications and experiments through Cirq and Quantum Engine.

Orbitals in Python A small collection of tools made by me, that you can use to visualize atomic orbitals in both 2D and 3D in different aspects, and o

Xanadu Quantum Codebook The Xanadu Quantum Codebook is an experimental, exercise-based introduction to quantum computing using PennyLane. This reposit

orqviz A Python package for easily visualizing the loss landscape of Variational Quantum Algorithms by Zapata Computing Inc. orqviz provides a collect

Application-Oriented Performance Benchmarks for Quantum Computing This repository contains a collection of prototypical application- or algorithm-cent

Reproducibility materials for "Importance of Kernel Bandwidth in Quantum Machine Learning" Repo structure: code contains Python scripts used to genera

Rotapy Purpose Generate Gaussian 09 input files for the rotamers of an input compound. Distance to the axis of rotation remains constant throughout th

freud Overview The freud Python library provides a simple, flexible, powerful set of tools for analyzing trajectories obtained from molecular dynamics

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

QPath-and-Snakes A quantum version of Ladders and Snakes Desarrollo Para continuar el desarrollo sin pensar en instalación de dependencias: Descargue

solve_sycamore This repo contains data, contraction code, and contraction order for the paper ''Solving the sampling problem of the Sycamore quantum s

Polypharmacy - DDI - Synergy Survey The Survey Paper This repository accompanies our survey paper A Unified View of Relational Deep Learning for Polyp

QType Framework To Ease Operating with Quantum Computers Concept # define an array of 15 cubits:

DQC: Differentiable Quantum Chemistry Differentiable quantum chemistry package. Currently only support differentiable density functional theory (DFT)

torchquantum A PyTorch-centric hybrid classical-quantum dynamic neural networks framework. News Add a simple example script using quantum gates to do

lambeq About lambeq is a toolkit for quantum natural language processing (QNLP). Documentation: https://cqcl.github.io/lambeq/ User support: lambeq-su

Quantum Qubit Rotation Algorithm Single qubit rotation gates $$ U(\Theta)=\bigotimes_{i=1}^n R_x (\phi_i) $$ QQRA for the max-cut problem This code wa

Example of a Quantum LSTM

Cirq is a Python library for writing, manipulating, and optimizing quantum circuits and running them against quantum computers and simulators. Install

Style-qGAN A style based Quantum Generative Adversarial Network (style-qGAN) model for Monte Carlo event generation. Tutorial We have prepared a noteb

Example of a Quantum-enhanced transformer neural network Get the code: git clone https://github.com/rdisipio/qtransformer.git cd qtransformer Create

lambeq About lambeq is a toolkit for quantum natural language processing (QNLP). Documentation: https://cqcl.github.io/lambeq/ Getting started Prerequ

Collaborative-driven Quantum Feature Selection This repository was developed by Riccardo Nembrini, PhD student at Politecnico di Milano. See the websi

lambeq About lambeq is a toolkit for quantum natural language processing (QNLP). Documentation: https://cqcl.github.io/lambeq/ Getting started Prerequ

Chemistry in python Resources Used The following items are not made by me! Click the words to go to the original source Periodic Tab Json - Used in -

Fermi softness calculation for Vienna Ab initio Simulation Package (VASP) Update 1.1.0: Big update: Rewrote the code. Use Bader atomic division instea

IQM Client Client-side library for connecting to an IQM quantum computer. Installation IQM client is not intended to be used directly by human users.

PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.

nlcc Install pip install nlcc Must have Open-AI Codex key: export OPENAI_API_KEY=your key here then nlcc key bindings ctrl-w copy to clipboard (Note

pyqrack Pure Python bindings for the pure C++11/OpenCL Qrack quantum computer simulator library (PyQrack is just pure Qrack.) IMPORTANT: You must buil

MolEncoder Molecular AutoEncoder in PyTorch Install $ git clone https://github.com/cxhernandez/molencoder.git && cd molencoder $ python setup.py insta

Evidential Deep Learning for Guided Molecular Property Prediction and Discovery Ava Soleimany*, Alexander Amini*, Samuel Goldman*, Daniela Rus, Sangee

🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.

Discord Bot that leverages the idea of nested containers using podman, runs untrusted user input, executes Quantum Circuits, allows users to refer to the Qiskit Documentation, and provides the ability to search questions on the Quantum Computing StackExchange.

Qchack 2021 Google Challenge This is a challenge for the brave 2021 qchack.io participants. Instructions Hello, intrepid qchacker, welcome to the G|o

The Machine Learning package simply contains sample datasets at present. It has some classification algorithms such as QSVM and VQC (Variational Quantum Classifier), where this data can be used for experiments, and there is also QGAN (Quantum Generative Adversarial Network) algorithm.

Schrodinger Well Python Python solver for timeless Schrodinger equation for well with arbitrary shape https://imgur.com/a/jlhK7OZ Pictures of circular

Summit Summit is a set of tools for optimising chemical processes. We’ve started by targeting reactions. What is Summit? Currently, reaction optimisat

Note: This repository has been frozen while we consider the submissions for the QHack Open Hackathon. We hope you enjoyed the event! Welcome to QHack,

Simulating the Sycamore quantum supremacy circuit This repo contains data we have obtained in simulating the Sycamore quantum supremacy circuits with

Table of contents What is PEM? Overview Installation Usage Executable Library Telegram Bot Try OPEM in Your Browser! MATLAB Issues & Bug Reports Contr

qecsim qecsim is a Python 3 package for simulating quantum error correction using stabilizer codes.

Official repo for QHack—the quantum machine learning hackathon