Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

An efficient and fully parallelized pure python DFT code with GPU acceleration

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Computational Chemistry Input Generator

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理

ORCA .out, GPAW .txt parser and many more

Run and manage EMTO-DFT calculations easily with this Python package

A Python module to facilitate high-throughput VASP calculations

molDscript: A General-Purpose Workflow for Quantum Chemistry-Based Molecular Parameterization

Ab-initio thermodynamics and Reaction Energy Profiles

A grep-like command line tool to quickly grab info from Wien2k scf files.

Render Gaussian cube files using Blender and Python

Manipulation of molecules adsorbed on a substrate.

The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.

A python-based engine for computational chemistry calculations

See latest documentation below:

Senior thesis for Physics Bachelor's Degree