compchem

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

Library for reading and writing chemistry files

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

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

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

QPTUNA: QSAR model building with the optuna framework

Real time monitoring and visualization of Amber MD simulations

Python input file generators for Avogadro 2

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

ERC PTEROSOR website

Chef Mike's Nanome Plugin Cookbook

casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.

Data used for testing overreact. Includes data related to a manuscript in preparation.

A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)

Calculate corrections to thermochemical data from Gaussian output files

The Sci-GaIA E-Research Hackfest in Addis Ababa

A computational chemistry course for pre-college and pre-calculus students, with code.

A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.

Dr. Alexey Orlov's personal website.