theoretical-chemistry

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

A PyMOL plugin for visualizing vibrations in molecules and solids

calculate chemical bond strength in solids, surfaces and molecules

Analyze classical electric fields within chemical structures

Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories

Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors

Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors

Natural transition orbitals for CIS type wave functions.

GitHub repository for the Matter Modeling Stack Exchange

Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

Monte Carlo program for simulation of multicomponent systems using arbitrary potential models

Quantum Chemistry Development Group

A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.

PyMOL plugin to modify molecular structure via turnstile rotation

Personal blog.

HF SCF programme written in Rust (for educational purpose)