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

Searching for structural similarities across billions of molecules in milliseconds

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

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.

Real time monitoring and visualization of Amber MD simulations

Python input file generators for Avogadro 2

Documentation and development website for Avogadro2

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

Calculate corrections to thermochemical data from Gaussian output files

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

Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"

COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.

TCCM's xTB code

Workflow tools for high-throughput QC calculations

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

Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolari 2D disegnate in ChemDraw o programmi simili e salvate come file *.mol in file di input 3D per Gaussian, con lunghezze di legame e geometrie realistiche