Pychemcurv

pychemcurv is a python package for structural analyzes of molecular systems or solid state materials focusing on the local curvature at an atomic scale. The local curvature is then used to compute the hybridization of molecular orbitals.

   probability-density-qm

This is a Dash application that aims to illustrate the link between the wavefunction and the probability density in quantum chemistry. (Teaching purpose)

Live demo: https://probability-density-qm.herokuapp.com/

   Mass Spectrometry Imaging Software (LA-ICP MS)

Web application, Chemical mapping imaging and data exploration

   PyORCA

ORCA is an ab initio, DFT and semiempirical SCF-MO package to implement quantum chemistry calculations. The PyORCA module provides a set of python classes in order to produce the ORCA input file or to extract data from several ORCA output files.

   Pymatgen

Use python to implement new features for high throughput production and analyzes of quantum chemistry simulations (contributor).

   myScripts

Script library mainly about chemical physics. Include Gaussian, VASP, Gromacs.