☆21Apr 26, 2026Updated 4 months ago
Alternatives and similar repositories for cp2k-examples
Users that are interested in cp2k-examples are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, …☆30Sep 6, 2026Updated last week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- Rosetta Funclib☆25May 9, 2020Updated 6 years ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆25Aug 4, 2026Updated last month
- ☆20May 21, 2026Updated 3 months 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.
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- ☆16Jun 27, 2026Updated 2 months ago
- Building MD simulations for polymer electrolyte system☆15Oct 6, 2025Updated 11 months ago
- Collection of tools for running MD, QM, and QM/MM calculations☆21Sep 27, 2025Updated 11 months ago
- Source, test set, and document for Molecular Dynamics software, GENESIS.☆43Jan 7, 2026Updated 8 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆20Oct 14, 2025Updated 11 months ago
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated last month
- Biobb_amber is a BioBB category for AMBER MD package.☆15Jul 21, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆15Nov 13, 2022Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆52Updated this week
- python functions to calculate l-curve parameter☆12Updated this week
- ☆25May 21, 2025Updated last year
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 5 years ago
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 5 months ago
- Topology Optimization for Porous Electrodes☆12Mar 16, 2023Updated 3 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 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.
- ☆23May 15, 2025Updated last year
- Supernova's MM-PBSA binding free energy calculation tool.☆14Updated this week
- ☆12Jun 16, 2023Updated 3 years ago
- Kuhlman Lab Installation of AlphaFold3☆42Mar 26, 2026Updated 5 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- Automated Intelligent Analyzer of Electrochemical Impedance Spectroscopy☆14Aug 7, 2023Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Nov 7, 2023Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated 2 weeks 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.
- Using machine learning to predict the performance of supercapacitors.☆14Jun 23, 2020Updated 6 years ago
- A terminal user interface (TUI) application for navigating and viewing HDF5 files☆21Apr 12, 2026Updated 5 months ago
- 『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）☆25Jun 5, 2024Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆46May 21, 2026Updated 3 months ago
- Neural functional theory for inhomogeneous fluids - Tutorial☆17May 20, 2025Updated last year
- A homebrew formula for Multiwfn☆31Jul 26, 2026Updated last month
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 4 months ago