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tools for machine learning in condensed matter physics and quantum chemistry

Wave-function analysis tool library

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

Pyspectools ⭐ 20

Routines for rotational spectroscopy analysis written in Python 3

Qcmaquis ⭐ 20

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

QuAcK: a software for emerging quantum electronic structure methods

Quantummps ⭐ 19

Variational Quantum Eigensolver with Fewer Qubits

A massively parallel library for computing the functions of sparse matrices.

Python program for aggregation and reaction

C++ and Python library for Polarizable Embedding

Python interface for Q-Chem

Publicrelease_2020 ⭐ 17

FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.

Pycrawfordprogproj ⭐ 17

Crawford's Quantum Chemistry Exercises by Python approach

Generate canonical molecule identifiers for quantum chemistry database

Ase Espresso ⭐ 17

ase interface for Quantum Espresso

Ibm Quantum Qce20 Tutorials ⭐ 17

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

Book_about_quadratization ⭐ 16

Open collaborative book on quadratization in discrete optimization and quantum mechanics.

Introduction to Quantum Mechanics for Chemists

An open-source library for reduced-density matrix-based analysis and computation

Libdmet_preview ⭐ 16

A library of density matrix embedding theory (DMET).

A PyMOL plugin for visualizing vibrations in molecules and solids

Chemtools ⭐ 16

Python tools for quantum chemical calculations

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Quantum Computing Resources ⭐ 16

Resources for learning Quantum Computing and Quantum Machine Learning

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

Quantum Refinement Module

Official Repository of the Optados code

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

Amons-based quantum machine learning for quantum chemistry

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

Quante.jl ⭐ 14

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

Quantumcomputing ⭐ 14

Updated and most comprehensive Repository On Quantum Computing Resources. It contains all the material I use for my research on Quantum Computing for Both Theories and Codes - I update it regularly.

Haskell Abinitio ⭐ 14

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

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 :)

Donostia Natural Orbital Functional Software

Statistical models to predict new materials

Main repository for the CP-PAW code

Turbomoleio ⭐ 12

Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

Pseudopotentiallibrary ⭐ 12

Repository for PseudopotentialLibrary.org website and database

Symbolic manipulation of operator strings for quantum chemistry

Naqs For Quantum Chemistry ⭐ 12

Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".

Vqmcmolecule ⭐ 11

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

A python package designed to communicate among various chemical and materials calculational tools

VQE Dissertation Project

Elvibrot Tnumtana ⭐ 10

General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.

Databases and Interoperability in Quantum Chemistry

Thermoanalysis ⭐ 10

Stand-alone thermochemistry in python for ORCA and Gaussian.

Chemcloud Client ⭐ 10

Python client for TeraChem Cloud

SAPT energy calculator built using MDAnalysis and Psi4

The Tandem Tool (T3) for automated chemical kinetic model development

An exploration of the state of the art in the application of data science to quantum chemistry.

Qc_pymol ⭐ 10

Scripts for using pymol together with quantum chemistry programs

energetic sorting of conformer rotamer ensembles

Point symmetry analysis tool for theoretical chemistry objects

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

Ad Kernels ⭐ 9

Code for the paper "Algorithmic Differentiation for Automatized Modelling of Machine Learned Force Fields"

Parsers and algorithms for computational chemistry logfiles (Julia bindings to the cclib Python package).

Generative model for molecular distance geometry

Two-Dimensional Finite Difference Hartree-Fock Program

MOHA: MOlecular HAmiltonian

Nano Qmflows ⭐ 9

Package containing several workflows to compute molecular properties for nanomaterials

Open source graphical interface to various DFT/Quantum chemistry codes

Libconeangle ⭐ 9

Library for calculating exact ligand cone angles

Plots absorption spectra from from ORCA output files

Automatic MR based on PySCF

Quantum chemistry

Integratorxx ⭐ 8

Reusable DFT Grids for the Masses

molecule and crystal editor written in c++

eXternal OPTimizer for quantum chemistry

Create, use, and analyze machine learning potentials within the many-body expansion framework.

Pyresponse ⭐ 8

Molecular frequency-dependent response properties for arbitrary operators

Modelhamiltonian ⭐ 8

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

A non-Clifford gate cost assessment library of quantum phase estimation algorithms for quantum chemistry

Qcarchiveexamples ⭐ 7

Getting started docs, examples, tutorials, and use cases.

Hartree Fock ⭐ 7

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

Hartree Fock ⭐ 7

A simple Hartree-Fock implementation in Julia

Quantumpdb ⭐ 7

Workflow for generate a database of proteins with quantum properties

Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s

Richmol is for variational simulations of molecular nuclear motion dynamics in fields

Vscode Gaussian Input File Support ⭐ 7

Syntax highlight support for Gaussian input file (*.gjf) for VSCode

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

Ht Grouper ⭐ 6

Hardware-tailored grouping for Pauli measurements

Quantum Computer Things ⭐ 6

Tad Dftd4 ⭐ 6

PyTorch Autodiff DFT-D4 Implementation.

This is the github repo to support the manuscript "Towards chemical accuracy with shallow quantum circuits: A Hamiltonian engineering approach"

Ibm Quantum Challenges ⭐ 6

Various Quantum Challenge & Hackathons

Tad Dftd3 ⭐ 6

PyTorch Autodiff DFT-D3 Implementation.

Ofdft_normalizing Flows ⭐ 6

Nomalizing flows for orbita-free DFT

Deepmolenet ⭐ 6

Deep learning for molecules quantum chemistry properties prediction

Quantum Chemistry Teaching Labs and Exercises

Emsl_basis_set_library ⭐ 6

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

C++ port of DFT-D4

Utilities ⭐ 6

Orbitalperturbation ⭐ 6

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

Scf_szabo ⭐ 5

This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I have included a built executable "scf_basic_version_1_0" and an output file called "out" which lists the results. Run the command "make" to build this. Note that this software is not designed to be either efficient in terms of performance or in terms of coding. It is designed as a bit of fun to convert the original Fortran IV code into

Qiskit Summer School And Quantum Challenges ⭐ 5

This repository contain links to notes, lectures and solutions to the the qiskit events from year 2020 to present

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