IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

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

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

A structured, community-driven learning hub for computational chemistry, covering foundations, methods, tools, practical workflows, and hands-on examples to help learners build a clear and systematic understanding of the field.

to obtain parameters of kp model and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 127101 (2023) https://doi.org/10.1088/0256-307X/40/12/127101

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。

An automatic workflow to search for topological materials in 1651 magnetic space groups. Ref: J. Gao, et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022). https://doi.org/10.1103/PhysRevB.106.035150

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!

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

FireWorks and Atomate Tutorial

A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstruction (available via http://cohp.de/)