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213 search results found

Deepchem ⭐ 4,876

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

Pennylane ⭐ 2,117

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

Openfermion ⭐ 1,463

The electronic structure package for quantum computers.

Awesome Quantum Software ⭐ 1,273

Curated list of open-source quantum software projects.

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

Schnetpack ⭐ 688

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

Torchani ⭐ 411

Accurate Neural Network Potential on PyTorch

Deepqmc ⭐ 308

Deep learning quantum Monte Carlo for electrons in real space

Parsers and algorithms for computational chemistry logfiles

Qmcpack ⭐ 273

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

Best Of Atomistic Machine Learning ⭐ 203

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Computationalphysics2 ⭐ 143

Advanced course in Computational Physics, see texbook at http://compphysics.github.io/ComputationalPhysics2 with an emphasis on computational quantum mechanics, machine learning and quantum computing.

Learnquantum ⭐ 142

Repo of resources to help learn about quantum computing.

Qcengine ⭐ 141

Quantum chemistry program executor and IO standardizer (QCSchema).

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

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Qcfractal ⭐ 135

A distributed compute and database platform for quantum chemistry.

Basis_set_exchange ⭐ 133

A repository for quantum chemistry basis sets

Molecular Design Toolkit ⭐ 131

Notebook-integrated tools for molecular simulation and visualization

Qcelemental ⭐ 126

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

Geometric ⭐ 125

Geometry optimization code that includes the TRIC coordinate system

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model

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

Nabladft ⭐ 117

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

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

Molecular Orbital PACkage

Fermi.jl ⭐ 92

Fermi quantum chemistry program

Quantum Mechanical Bespoke Force Field Derivation Toolkit

Δ-QML for medicinal chemistry

Xtb Python ⭐ 81

Python API for the extended tight binding program package

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

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

Forest Openfermion ⭐ 71

OpenFermion quantum chemistry plugin for @rigetti Forest.

Nixos Qchem ⭐ 69

Nix expressions for HPC/Quantum chemistry software packages

SchNet - a deep learning architecture for quantum chemistry

Openfermion Psi4 ⭐ 66

OpenFermion plugin to interface with the electronic structure package Psi4.

Open source stochastic quantum chemistry

Light-weight tight-binding framework

Openfermion Pyscf ⭐ 62

OpenFermion plugin to interface with the electronic structure package PySCF.

Reinforcement Learning for Molecular Design Guided by Quantum Mechanics

Quantum Chemistry Web Platform

Pyclifford ⭐ 56

An intuitive programming package for simulating and analyzing Clifford circuits, quantum measurement, and stabilizer states with applications to many-body localization, classical shadows, quantum chemistry and error correction code.

Openfermion Projectq ⭐ 55

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Awesome Structural Bioinformatics ⭐ 54

Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.

Mcmurchie Davidson ⭐ 54

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

Deep Tensor Neural Network

S O Mqc Hw ⭐ 51

Solutions for Modern Quantum Chemistry, Szabo & Ostlund

Block2 Preview ⭐ 51

Efficient parallel quantum chemistry DMRG in MPO formalism

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

Kallisto ⭐ 50

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.

In silico chemical library engine for high-accuracy chemical property prediction

Openfermion Fqe ⭐ 45

The Fermionic Quantum Emulator (FQE) is a fermionic simulation research tool specializing in quantum circuits emulating fermion dynamics.

C++ based DFT program for educational purposes

General Relativistic Atomic Structure Package

Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

Libra Code ⭐ 41

Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Simple Dftd3 ⭐ 41

reimplementation of the DFT-D3 program

ARC - Automatic Rate Calculator

Quantumlab.jl ⭐ 39

A workbench for Quantum Chemistry and Quantum Physics in Julia

Slowquant ⭐ 39

Gaussium ⭐ 38

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

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

TREX I/O library

Graph Neural Networks ⭐ 33

Graph Neural Networks for Quantum Chemistry

Xtb_docs ⭐ 33

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.

Atoms In Molecules Neural Network Potential

Quiqbox.jl ⭐ 30

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Summer Program ⭐ 30

Repository for all summer program related programs

adcc: Seamlessly connect your program to ADC

The Ghent Quantum Chemistry Package for electronic structure calculations

Chemoton ⭐ 26

Orbital transfer and automatic multi-reference calculation for quantum chemistry

Dft_pib_code ⭐ 26

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Theodore Qc ⭐ 25

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Hartree-Fock C++ code

Gauge-including magnetically induced currents.

AutoTST: A framework to perform automated transition state theory calculations

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

Serenity ⭐ 24

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

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

Qc2 Teaching ⭐ 23

Resources for teaching quantum chemistry courses in Bonn

Spicyphysics ⭐ 23

Sup bois, here's my work

Python library for numerical (molecular) integration, interpolation, and differentiation.

Sfopenboson ⭐ 21

A plugin for Strawberry Fields and OpenFermion, providing methods of simulating bosonic Hamiltonians directly in Strawberry Fields

tools for machine learning in condensed matter physics and quantum chemistry

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