Top 23 quantum-chemistry Open-Source Projects

• deepchem

  4 5,140 9.9 Python

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

  

• pennylane

  2 2,117 9.8 Python

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

  

Project mention: Library for Machine learning and quantum computing | dev.to | 2024-04-27

Pennylane

• InfluxDB

  www.influxdata.com featured

  Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

  

• awesome-quantum-software

  1 1,345 1.8

  Curated list of open-source quantum software projects.

  

• awesome-python-chemistry

  2 1,028 4.9

  A curated list of Python packages related to chemistry

• psi4

  2 924 8.7 C++

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

  

• xtb

  3 525 8.3 Fortran

  Semiempirical Extended Tight-Binding Program Package

  

Project mention: Coordination chemistry simulations | /r/comp_chem | 2023-05-18

Have you tried using GFN2-xTB (https://github.com/grimme-lab/xtb)? It is essentially the fastest method you could use, after forcefields, but is designed as general-purpose tool. I haven't tested it with Zn, but it's worth a try.

• nwchem

  4 461 9.7 Fortran

  NWChem: Open Source High-Performance Computational Chemistry

• SaaSHub

  www.saashub.com featured

  SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

  

• deepqmc

  3 324 9.2 Python

  Deep learning quantum Monte Carlo for electrons in real space

  

• cclib

  3 311 9.7 Python

  Parsers and algorithms for computational chemistry logfiles

  

Project mention: Easy way to get Cartesian coordinates from Gaussian output files? | /r/comp_chem | 2023-05-10

Try this python library https://cclib.github.io

• qmcpack

  1 281 9.9 C++

  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

  

• nablaDFT

  1 133 8.6 Python

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

  

• NixOS-QChem

  1 72 9.2 Nix

  Nix expressions for HPC/Quantum chemistry software packages

  

• CalcUS

  1 65 8.6 JavaScript

  Quantum Chemistry Web Platform

  

• dftcxx

  1 52 1.4 C++

  C++ based DFT program for educational purposes

• HartreeFock

  15 51 6.2 C++

  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

Project mention: Help making plot for experiment | /r/cpp_questions | 2023-06-02

For this one I used my own code that draws the chart: https://github.com/aromanro/HartreeFock

• simple-dftd3

  1 43 5.7 Fortran

  reimplementation of the DFT-D3 program

  

• hfcxx

  1 28 3.2 C++

  Hartree-Fock C++ code

• thermoanalysis

  1 21 10.0 Python

  Stand-alone thermochemistry in python for ORCA and Gaussian.

• pyar

  1 19 3.3 Python

  Python program for aggregation and reaction

• VQMCMolecule

  2 13 5.6 C++

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

• Quantum_Espresso_Colab

  1 6 6.0 Jupyter Notebook

  This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Project mention: Quantum Espresso on Google Colaboratory (Colab) | /r/MaterialsScience | 2023-06-10

I'd like to share an example Colab notebook to show how to use atomistic modeling software Quantum Espresso (QE) on Google Colaboratory.

• qe-docset

  1 5 10.0 Python

  Dash docset generator for Quantum ESPRESSO.

• atrip

  1 3 7.0 C++

  High Performance library for the CCSD(T) algorithm in quantum chemistry

• SaaSHub

  www.saashub.com featured

  SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

  

quantum-chemistry related posts

• Coordination chemistry simulations

  1 project | /r/comp_chem | 18 May 2023

• Easy way to get Cartesian coordinates from Gaussian output files?

  1 project | /r/comp_chem | 10 May 2023

• CompChem Project Ideas for an Undergrad?

  1 project | /r/comp_chem | 24 Mar 2023

• Parse Comp Chem Log Files in a Centralized Way

  2 projects | /r/comp_chem | 9 Feb 2023

• Is there a program like GoodVibes but for Orca?

  2 projects | /r/comp_chem | 11 Dec 2022

• Query

  1 project | /r/comp_chem | 25 Sep 2022

• Deepchem – Democratizing Deep-Learning for Drug Discovery

  1 project | news.ycombinator.com | 19 Jul 2022
• A note from our sponsor - SaaSHub
  www.saashub.com | 6 May 2024

  SaaSHub helps you find the best software and product alternatives Learn more →

Index

Sponsored

SaaSHub - Software Alternatives and Reviews

SaaSHub helps you find the best software and product alternatives

www.saashub.com