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

8K 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
YusukeSugenami
pymovis

PyMovis: Python package for visualizing molecular orbitals

636 2 0
osscar-org
jupyterlab-cube

A cube file renderer for the JupyterLab.

343 3 0
hits-ccc
maoc-support-functions

Functions for generating the MAOC representation.

287 5 1
ifilot
pymodia

Python package for visualizing molecular orbital diagrams

234 3 1