CP2K containers
☆17Aug 19, 2025Updated 11 months ago
Alternatives and similar repositories for cp2k-containers
Users that are interested in cp2k-containers are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated last month
- ☆15Oct 9, 2025Updated 9 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- ☆18Jun 19, 2026Updated last month
- Registry for BIG-MAP apps and codes. Find the apps☆10Updated this week
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆17Updated this week
- An implementation of an efficient "object store" (actually, a key-value store) writing files on disk and not requiring a running server☆16Jul 6, 2026Updated 3 weeks ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆35Updated this week
- ☆10Jun 9, 2026Updated last month
- A tutorial code to perform Monte Carlo simulations of patchy particles☆12Dec 1, 2025Updated 7 months ago
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Electronegativity equilibration model for atomic partial charges☆26Jul 20, 2026Updated last week
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆13May 29, 2022Updated 4 years ago
- pent Extracts Numerical Text -- Mini-language driven parser for structured numerical data in text☆20Oct 28, 2019Updated 6 years ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 2 months ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- Building MD simulations for polymer electrolyte system☆14Oct 6, 2025Updated 9 months ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 10 months ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 3 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 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.
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆29Jul 20, 2026Updated last week
- python enhancements of ase.calculators.vasp☆28Jun 3, 2016Updated 10 years ago
- Implements core functions for AiiDAlab.☆17Jul 9, 2026Updated 2 weeks ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated last year
- ☆13Oct 9, 2020Updated 5 years ago
- Crystallographic files of common materials, elements, oxides, for visualization in Avogadro☆20Apr 1, 2026Updated 3 months ago
- A Programmable Thermostat for the Raspberry Pi☆11Jan 14, 2022Updated 4 years ago
- 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.
- A software package to identify and locate knots in polymers☆14Nov 20, 2022Updated 3 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆123Jul 14, 2026Updated 2 weeks ago
- ☆15Feb 17, 2019Updated 7 years ago
- a tool for building wiki websites for academic labs based on GitHub pages.☆16May 29, 2018Updated 8 years ago
- Tools for loading, processing, and plotting multidimensional spectroscopy data.☆19Updated this week
- Computational Statistical Mechanics Tutorials☆15Nov 29, 2012Updated 13 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Jul 13, 2026Updated 2 weeks ago