Fully validating pure-python CP2K input file tools including preprocessing capabilities
☆60Jun 29, 2026Updated this 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☆51Jun 22, 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…☆59Jul 15, 2019Updated 6 years ago
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆26Jun 23, 2026Updated last week
- zeo++ fork of the LSMO☆25Dec 19, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Quantum chemistry and solid state physics software package☆1,162Updated this week
- Tutorials on CP2K calculations☆67Dec 16, 2021Updated 4 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Dec 4, 2023Updated 2 years ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated 4 months 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
- A general parser for VASP☆15Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆29Jun 19, 2023Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆53Oct 22, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jun 22, 2026Updated last week
- 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.
- Create atomistic structures with ASE, rdkit and packmol☆27Jun 22, 2026Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- iRASPA for linux and windows☆37Aug 27, 2024Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆47Jun 27, 2026Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆221Jun 22, 2026Updated last week
- Design of metal-organic frameworks using deep dreaming approaches☆21Dec 2, 2025Updated 7 months ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆15Nov 27, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- i-PI: a universal force engine☆306Updated this week
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- ☆13Jul 17, 2025Updated 11 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆20Sep 3, 2025Updated 10 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆100Jun 25, 2026Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆65Jun 5, 2026Updated 3 weeks ago
- A post-processing engine for particle simulations☆46May 22, 2026Updated last month
- Multipurpose ab initio MD program.☆12Updated this week
- 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.
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆12Aug 1, 2023Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆90Jun 22, 2026Updated last week
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 5 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆119Jun 24, 2026Updated last week
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year