Fully validating pure-python CP2K input file tools including preprocessing capabilities
☆63Oct 26, 2026Updated last week
Alternatives and similar repositories for cp2k-input-tools
Users that are interested in cp2k-input-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:
- Python tools to handle CP2K output files☆55Oct 26, 2026Updated last week
- 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…☆60Jul 15, 2019Updated 7 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Oct 23, 2026Updated last week
- Python Cp2k interface☆106Jun 7, 2022Updated 4 years ago
- Quantum chemistry and solid state physics software package☆1,236Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 8 months ago
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Dec 4, 2023Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆54Oct 23, 2026Updated last week
- Scripts to run and perform data analysis on the AiiDA common workflows (ACWF) subproject on verification☆10Updated this week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆56Oct 22, 2023Updated 3 years ago
- 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
- Graphics Processing Units Molecular Dynamics☆13Oct 25, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆232Updated this week
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆24Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 9 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆29May 25, 2023Updated 3 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- i-PI: a universal force engine☆322Updated this week
- A Qt graphical user interface for pyGAPS. WIP.☆22Oct 20, 2026Updated 2 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Create atomistic structures with ASE, rdkit and packmol☆29Updated this week
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 years ago
- ☆13Jul 17, 2025Updated last year
- VASP Syntax for the VIM editor☆11Feb 13, 2019Updated 7 years ago
- ☆12Sep 29, 2026Updated last month
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆67Aug 11, 2026Updated 2 months ago
- ☆21Apr 26, 2026Updated 6 months ago
- ☆79Mar 13, 2024Updated 2 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆14Apr 18, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- Automated chemical reaction networking with long-timescale kinetic simulations in Julia☆11Aug 2, 2025Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 11 months ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago