cp2k / cp2k-output-toolsView external linksLinks
Python tools to handle CP2K output files
☆46Updated this week
Alternatives and similar repositories for cp2k-output-tools
Users that are interested in cp2k-output-tools are comparing it to the libraries listed below
Sorting:
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆57Jan 26, 2026Updated 2 weeks ago
- cp2k postprocessing tools☆76Dec 18, 2025Updated last month
- Python Cp2k interface☆100Jun 7, 2022Updated 3 years ago
- Tutorials on CP2K calculations☆62Dec 16, 2021Updated 4 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Jul 15, 2019Updated 6 years ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Jan 5, 2026Updated last month
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆86Jan 13, 2026Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- DFT-D3 interface☆12Apr 3, 2023Updated 2 years ago
- iRASPA for linux and windows☆36Aug 27, 2024Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- Website documentation for the VeloxChem program.☆15Oct 21, 2025Updated 3 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Sep 8, 2023Updated 2 years ago
- A Python package for manipulating atomistic data of software in computational science☆243Feb 5, 2026Updated last week
- Soprano - a Python library to crack crystals!☆12Dec 9, 2025Updated 2 months ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆43Sep 28, 2024Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- A package to process electrochemical results from atomistic simulations.☆16Jul 14, 2025Updated 7 months ago
- Quantum chemistry and solid state physics software package☆1,066Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Tutorials for DeepModeling projects.☆16Apr 3, 2025Updated 10 months ago
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆20Dec 22, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated 10 months ago
- 2017-09-26 Linux source.☆20Dec 28, 2021Updated 4 years ago
- CP2K binaries for 32/64 bit Windows☆30Jan 12, 2026Updated last month
- ☆41Jan 17, 2025Updated last year
- cp2k test☆10May 26, 2019Updated 6 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- A... M... L...☆52Feb 18, 2022Updated 3 years ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Dec 28, 2023Updated 2 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated last year
- Packmol - Initial configurations for molecular dynamics simulations☆339Jan 27, 2026Updated 2 weeks ago