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

Simulation Package for Ab-initio Real-space Calculations

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

Matlab Simulation Package for Ab-initio Real-space Calculations

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

Automated DFT Input File Generator using wxDragon

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

FireWorks and Atomate Tutorial

Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA

Computational chemistry template-based input generator

A Python module to facilitate high-throughput VASP calculations

A program for Maximum Bonding Fragment Orbital (MBFO) analysis

ORCA .out, GPAW .txt parser and many more

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

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