Python Cp2k interface
☆105Jun 7, 2022Updated 4 years ago
Alternatives and similar repositories for pycp2k
Users that are interested in pycp2k 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☆53Aug 3, 2026Updated last week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Aug 3, 2026Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 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 7 years ago
- Quantum chemistry and solid state physics software package☆1,181Updated this week
- 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.
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 5 months ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Jul 6, 2026Updated last month
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆73May 20, 2025Updated last year
- Code complementing the report "Simulating Raman spectra: A CP2K-based implementation and its application to defective graphene nanoribbon…☆12Sep 12, 2020Updated 5 years ago
- cp2k test☆10May 26, 2019Updated 7 years ago
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆169May 24, 2023Updated 3 years ago
- 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.
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆229Jul 29, 2026Updated last week
- A... M... L...☆55Feb 18, 2022Updated 4 years ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20May 7, 2020Updated 6 years ago
- Tutorials for DeepModeling projects.☆17Mar 11, 2026Updated 5 months ago
- Analysis of quantum chemical interactions in molecules and solids.☆121Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Nov 20, 2023Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- python wrappers for generating training files for the ReaxFF code☆24Apr 10, 2014Updated 12 years ago
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆20Updated this week
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Jul 30, 2026Updated last week
- ☆43Jan 17, 2025Updated last year
- 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.
- Open source graphical interface to various DFT/Quantum chemistry codes☆18Dec 8, 2022Updated 3 years ago
- Basic sanity checks for MOFs.☆35Jul 6, 2026Updated last month
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Packmol - Initial configurations for molecular dynamics simulations☆366May 27, 2026Updated 2 months ago
- NO LONGER UPDATED. Use the official repository.☆91May 27, 2020Updated 6 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆165Nov 15, 2025Updated 8 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago