PyRank

Molecular Orbital Python Packages

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

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

7K 61 15
ifilot
pytessel

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

4K 61 15
osscar-org
jupyterlab-cube

A cube file renderer for the JupyterLab.

244 4 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."

179 5 1
ifilot
pymodia

Python package for visualizing molecular orbital diagrams

129 3 1
YusukeSugenami
pymovis

PyMovis: Python package for visualizing molecular orbitals

123 2 0
wxyhgk
xyzsdf

Align a 3D molecular structure to the viewing direction of its 2D SDF depiction

70 0 0