🤖 Enhance your coding efficiency with SPARC, a command-line AI assistant that executes code, manages files, and visualizes architecture seamlessly.

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

Virtual Chemical Reactor and scripts for automated quantum chemistry calculations

DFT计算杂谈代码库

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.

A path constrained mode following saddle point search algorithm

Simulation Package for Ab-initio Real-space Calculations

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

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

Matlab Simulation Package for Ab-initio Real-space Calculations

Python tool to convert 2D structures drawn in ChemDraw or similar programs saved as *.mol files into 3D Gaussian input files with realistic bond lengths and geometries//Converte strutture molecolari 2D disegnate in ChemDraw o programmi simili e salvate come file *.mol in file di input 3D per Gaussian, con lunghezze di legame e geometrie realistiche

Bash script to parse Gaussian 16 output files. Extracts energies (SCF, TD-DFT, thermochemistry) and HOMO-LUMO orbitals. Processes all .log/.out files in directory, outputs CSV. Easy to use, no dependencies//Script per file output Gaussian 16. Estrae energie e orbitali HOMO-LUMO. Elabora tutti i file .log/.out, crea CSV. Facile uso.

The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.

ORCA .out, GPAW .txt parser and many more

See latest documentation below:

GitHub-hosted personal website.

Computational Chemistry Input Generator

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

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

《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。