cp2k

AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri desktop app with SvelteKit frontend and FastAPI Python backend. Drives VASP, ORCA, CP2K, QE, GPAW, DFTB+, SIESTA, LAMMPS.

DBCSR: Distributed Block Compressed Sparse Row matrix library

scalable molecular simulation

Python Cp2k interface

A command line and Python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.

pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

Fully validating pure-python CP2K input file tools including preprocessing capabilities

Python tools to handle CP2K output files

Python tool to manipulate Gaussian cube files

High-Performance configuration patterns and recipes.

Toolkit using the Atomistic Simulation Environment (ASE)

Library and accelerator backend

CP2K 量子化学计算软件 Windows 一键安装包

Analysis tools for CP2K and other simulation software

A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.

第一性原理计算中文教程与脚本：VASP / Gaussian / CP2K / OpenMX 从入门到进阶，含示例输入、前后处理脚本与 GitHub 资源精选 | DFT tutorials & scripts for VASP, Gaussian, CP2K, OpenMX

MDHelper is a toolkit for the analysis of Molecule Dynamics data

Generalized Extended Broken Symmetry optimization

GaussView scripts for vsualization and modeling in xyz format

A package for converting CP2K input files into PLAMS-compatible dictionaries.