Top 23 computational-chemistry Open-Source 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

  

• InfluxDB

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  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.

  

• 3Dmol.js

  1 757 9.1 Jupyter Notebook

  WebGL accelerated JavaScript molecular graphics library

  

• OpenChem

  1 657 0.0 Python

  OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Project mention: Computational Chemistry Using PyTorch | news.ycombinator.com | 2023-07-22

• 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

• avogadrolibs

  1 408 9.9 C++

  Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

  

• SaaSHub

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• DFTK.jl

  0 398 8.6 Julia

  Density-functional toolkit

  

• psi4numpy

  1 324 3.7 Jupyter Notebook

  Combining Psi4 and Numpy for education and development.

  

• 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

• xyz2mol

  1 236 1.5 Python

  Converts an xyz file to an RDKit mol object

  

• ScaffoldGraph

  1 158 2.7 Python

  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

  

• CalcUS

  1 65 8.6 JavaScript

  Quantum Chemistry Web Platform

  

• ElectronVisualized

  12 65 8.3 JavaScript

  Public Archive: Beautiful and Elegant Quantum Mechanics Visualization.

• 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

• PythonCompphys

  2 46 1.0 Jupyter Notebook

  Some python workbooks with various topics from Computational Physics

• simple-dftd3

  1 43 5.7 Fortran

  reimplementation of the DFT-D3 program

  

• ccinput

  1 39 7.2 Python

  Computational Chemistry Input Generator

  

• Q6

  1 30 3.2 Fortran

  Q6 Repository -- EVB, FEP and LIE simulator.

  

• pyar

  1 19 3.3 Python

  Python program for aggregation and reaction

• octadist

  0 15 7.3 Python

  A tool for calculating distortion parameters in coordination complexes. (by OctaDist)

  

• VASP-MXenes

  3 8 7.9 Python

  Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."

• molextract

  1 7 2.5 Python

  Parse Molcas/OpenMolcas (and other computational chemistry software) output files in a modular way

  

• SaaSHub

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computational-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

• My process is killed. Can you help me see why and ho to solve it?

  1 project | /r/learnpython | 22 Apr 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

• Continue a remote repo locally and push the new changes

  2 projects | /r/git | 8 Feb 2023

• Molecular dynamics for Metal-Ligand interactions

  1 project | /r/comp_chem | 30 Dec 2022
• A note from our sponsor - SaaSHub
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