Tutorials on CP2K calculations
☆66Dec 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☆50Apr 27, 2026Updated 3 weeks 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
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆59Updated this week
- Python Cp2k interface☆103Jun 7, 2022Updated 3 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆14Jan 21, 2020Updated 6 years ago
- 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.
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- ☆11Aug 30, 2023Updated 2 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated 3 months ago
- ☆35Jan 31, 2024Updated 2 years ago
- Quantum chemistry and solid state physics software package☆1,106Updated this week
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- ☆15Nov 13, 2022Updated 3 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 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.
- ☆75May 4, 2023Updated 3 years ago
- ☆14Sep 14, 2025Updated 8 months ago
- Tutorials for Quantum Espresso☆29Aug 18, 2022Updated 3 years ago
- Framework for Molecular Aggregate Excitation☆31May 12, 2026Updated last week
- 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
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- cp2k postprocessing tools☆79Feb 21, 2026Updated 3 months ago
- Multipurpose ab initio MD program.☆12Updated this week
- ☆49Jun 15, 2020Updated 5 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.
- ☆46Jul 6, 2018Updated 7 years ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆16Apr 29, 2026Updated 3 weeks ago
- Tutorials showcasing various capabilities of Libra☆25Apr 17, 2026Updated last month
- Gromacs to Lammps simulation converter☆93Dec 9, 2023Updated 2 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Apr 27, 2026Updated 3 weeks ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 8 months ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Assets for the 2017 Materials Project workshop☆22Nov 27, 2017Updated 8 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.
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆93May 11, 2026Updated last week
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆16Aug 12, 2022Updated 3 years ago
- A Python package for manipulating atomistic data of software in computational science☆247May 7, 2026Updated 2 weeks ago
- AI-enhanced computational chemistry☆143Mar 9, 2026Updated 2 months ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆215May 7, 2026Updated 2 weeks ago