Tutorials on CP2K calculations
☆68Dec 16, 2021Updated 4 years ago
Alternatives and similar repositories for Tutorials_CP2K
Users that are interested in Tutorials_CP2K 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☆51Jul 13, 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 7 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆60Jul 14, 2026Updated last week
- Python Cp2k interface☆105Jun 7, 2022Updated 4 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years 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.
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated 5 months ago
- ☆36Jan 31, 2024Updated 2 years ago
- ☆12Aug 30, 2023Updated 2 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Quantum chemistry and solid state physics software package☆1,172Updated this week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- MAterials Simulation Toolkit for use with pymatgen☆17Feb 21, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆75Jun 17, 2026Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Tutorials for Quantum Espresso☆30Aug 18, 2022Updated 3 years ago
- Tutorials showcasing various capabilities of Libra☆28Jun 27, 2026Updated 3 weeks ago
- ☆14Sep 14, 2025Updated 10 months ago
- 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
- Multipurpose ab initio MD program.☆12Jul 6, 2026Updated 2 weeks ago
- cp2k postprocessing tools☆80Feb 21, 2026Updated 5 months ago
- ☆48Jul 6, 2018Updated 8 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.
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆16Jul 11, 2026Updated last week
- Gromacs to Lammps simulation converter☆94Dec 9, 2023Updated 2 years ago
- ☆50Jun 15, 2020Updated 6 years ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆16Aug 12, 2022Updated 3 years ago
- ☆16Dec 17, 2024Updated last year
- Assets for the 2017 Materials Project workshop☆22Nov 27, 2017Updated 8 years ago
- Embedding module for VASP and tools for its use.☆10Jul 1, 2026Updated 2 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆24Jul 13, 2026Updated last week
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months 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.
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated 2 months ago
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 7 months ago
- Framework for Molecular Aggregate Excitation☆32May 12, 2026Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆226Updated this week