PyRank

Molecular Orbital Python Packages

Python packages with the GitHub topic molecular-orbital. Sorted by relevance, with stars and monthly downloads.
ifilot
pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

7K 60 15
ifilot
pytessel

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

3K 60 15
YusukeSugenami
pymovis

PyMovis: Python package for visualizing molecular orbitals

538 2 0
hits-ccc
maoc-support-functions

This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."

248 5 1
osscar-org
jupyterlab-cube

A cube file renderer for the JupyterLab.

236 2 0
ifilot
pymodia

Python package for visualizing molecular orbital diagrams

174 3 1