Python tools to handle CP2K output files
☆50Apr 6, 2026Updated last 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆59Updated this week
- Python Cp2k interface☆102Jun 7, 2022Updated 3 years ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated last month
- Tutorials on CP2K calculations☆66Dec 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…☆59Jul 15, 2019Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Apr 6, 2026Updated last week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆90Feb 11, 2026Updated 2 months ago
- Create atomistic structures with ASE, rdkit and packmol☆24Apr 6, 2026Updated last week
- Quantum chemistry and solid state physics software package☆1,096Updated 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
- ☆15Nov 13, 2022Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Apr 9, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- iRASPA for linux and windows☆36Aug 27, 2024Updated last year
- A Python package for manipulating atomistic data of software in computational science☆245Apr 6, 2026Updated last week
- A command line toolkit to simplify batch tasks generation and execution.☆20Mar 27, 2026Updated 2 weeks ago
- Website documentation for the VeloxChem program.☆17Apr 8, 2026Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- A... M... L...☆53Feb 18, 2022Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Dealing with slabs for first principles calculations of surfaces☆66Sep 17, 2023Updated 2 years ago
- Tutorials for DeepModeling projects.☆16Mar 11, 2026Updated last month
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- XMU Chenglab Wiki☆101Jul 7, 2025Updated 9 months ago
- Plugin for Blender software allowing the representation of cristallographic structures stored in CIF files.☆21Dec 22, 2023Updated 2 years ago
- Benchmark of crystal structure prediction algorithms☆15Jun 9, 2025Updated 10 months ago
- ☆29Aug 14, 2022Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆17Mar 27, 2025Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- CP2K binaries for 32/64 bit Windows