Awesome Open Source

Programming Languages

Search results for quantum chemistry

101 search results found

Deepchem ⭐ 4,876

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

Pyscf ⭐ 1,061

Python module for quantum chemistry

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

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

Quantum chemistry and solid state physics software package

Qiskit Aqua ⭐ 553

Quantum Algorithms & Applications (**DEPRECATED** since April 2021 - see readme for more info)

Quantum ⭐ 456

Python version of the amazing Reaction Mechanism Generator (RMG).

Psi4numpy ⭐ 306

Combining Psi4 and Numpy for education and development.

Research using Cirq!

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

Pyquante2 ⭐ 139

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

Basis_set_exchange ⭐ 133

A repository for quantum chemistry basis sets

Qcelemental ⭐ 126

Periodic table, physical constants, and molecule parsing for quantum chemistry.

QUICK: A GPU-enabled ab intio quantum chemistry software package

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

Fermi.jl ⭐ 92

Fermi quantum chemistry program

Pysisyphus ⭐ 73

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Qcschema ⭐ 72

A Schema for Quantum Chemistry

SchNet - a deep learning architecture for quantum chemistry

Open source stochastic quantum chemistry

MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online

Quantum Package : a programming environment for wave function methods

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

Openmolcas ⭐ 45

The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

Quantumlab.jl ⭐ 39

A workbench for Quantum Chemistry and Quantum Physics in Julia

Slowquant ⭐ 39

Juliachem.jl ⭐ 39

A research-grade quantum chemistry program written in Julia

Gaussium ⭐ 38

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Neci_stable ⭐ 38

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

A library to interface molecules and machine learning.

An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.

Cohortproject_2020 ⭐ 34

Open collaboration of the Quantum Bootcamp 2020

Graph Neural Networks ⭐ 33

Graph Neural Networks for Quantum Chemistry

Course at the graduate level on Quantum mechanics for many-particle systems. The link to lecture notes in the form of a jupyter-book is at https://manybodyphysics.github.io/FYS4480/doc/Lect

Aarontools.py ⭐ 33

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Soaplite ⭐ 31

Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.

Quantum_package ⭐ 30

Set of quantum chemistry programs and libraries

The Ghent Quantum Chemistry Package for electronic structure calculations

Chemtools ⭐ 25

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

Serenity ⭐ 24

The release-only repository of the subsystem focused quantum chemistry code Serenity

MultiResolution Chemistry

AutoTST: A framework to perform automated transition state theory calculations

Qc_tools ⭐ 24

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

Qc2 Teaching ⭐ 23

Resources for teaching quantum chemistry courses in Bonn

Psi4education ⭐ 22

Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

Qcmaquis ⭐ 20

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

Quantarhei ⭐ 20

Open Quantum System Theory for Molecular Systems

Multirefpredict ⭐ 18

Automated workflow to predict multireference character of molecules in quantum chemistry calculation

"Books are my escape from my own mind." ― Pual Auster

Unimovib ⭐ 18

a unified interface for molecular harmonic vibrational frequency calculations

Quantum Chemistry Laboratory package

Parallel implementation of the Effective Fragment Potential Method

Ibm Quantum Qce20 Tutorials ⭐ 17

Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/

Pycrawfordprogproj ⭐ 17

Crawford's Quantum Chemistry Exercises by Python approach

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

Quantum Refinement Module

Tangelo Examples ⭐ 14

Tutorial notebooks and example scripts made with Tangelo. Any Tangelo user can suggest content and showcase their work, either by pushing on this repo or linking their work / project :)

Quante.jl ⭐ 14

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

Amons-based quantum machine learning for quantum chemistry

QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry

Massively parallel software for quantum chemistry calculations

Datadrivenchemistry ⭐ 12

AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum calculations

Symbolic manipulation of operator strings for quantum chemistry

Orca Linux Deployment ⭐ 11

Scripts and instructions for deploying ORCA quantum chemistry program on Linux.

Qiskit Aqua Interfaces ⭐ 11

qiskit-aqua-interfaces provides command-line and graphical interfaces for executing experiments using Qiskit Aqua.

Pyquante ⭐ 10

Databases and Interoperability in Quantum Chemistry

Openfermion Dirac ⭐ 10

Interface between Openfermion and Dirac to perform relativistic quantum chemistry calculations simulated on a quantum computer

Pittquantumrepository ⭐ 10

Flask backend for the Pitt Quantum Repository website

Qc_pymol ⭐ 10

Scripts for using pymol together with quantum chemistry programs

MOHA: MOlecular HAmiltonian

Aiida Gaussian ⭐ 9

AiiDA plugin for Gaussian quantum chemistry software

Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020

QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK

Introqchem ⭐ 8

Quantum Chemistry

Qmspeedtest ⭐ 8

Quantum Chemistry speed test

systematic molecular fragmentation by annihilation

eXternal OPTimizer for quantum chemistry

Quantum chemistry

Hartree Fock ⭐ 7

Solution of Hartree-Fock equations within Pople's STO-3G basis set

Python modules for quantum thermochemistry calculations.

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

Emsl_basis_set_library ⭐ 6

A mirror of the EMSL basis set library for quantum chemistry calculations

Python quantum chemistry (experimental and test routines)

Deepmolenet ⭐ 6

Deep learning for molecules quantum chemistry properties prediction

Quantum Chemistry Teaching Labs and Exercises

Tools For G09.bash ⭐ 6

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.

Quantum snake algorithm: Collective variational quantum eigensolvers for quantum chemistry

Quantum Chem ⭐ 5

Reproducing published papers in quantum chemistry using quantum computation.

QFITLIB: A library to do multipole fitting in quantum chemistry codes

Qctoolkit ⭐ 5

Quantum Chemistry Tool Kit

Related Searches

Python Quantum (1,006)

Jupyter Notebook Quantum (494)

Python Chemistry (483)

Circuit Quantum (332)

Quantum Qiskit (318)

C Plus Plus Quantum (277)

Algorithms Quantum (228)

1-100 of 101 search results

Privacy | About | Terms | Follow Us On Twitter

Copyright 2018-2024 Awesome Open Source. All rights reserved.