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

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!

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

ORCA .out, GPAW .txt parser and many more

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

A Python module to facilitate high-throughput VASP 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

Ab-initio thermodynamics and Reaction Energy Profiles

Manipulation of molecules adsorbed on a substrate.

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

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

Render Gaussian cube files using Blender and Python

Senior thesis for Physics Bachelor's Degree

Plots Mößbauer spectra from parameter files or ORCA output files

Lightweight library to easily launch ab initio calculations with Quantum Espresso.