cp2k test
☆10May 26, 2019Updated 6 years ago
Alternatives and similar repositories for cp2k
Users that are interested in cp2k are comparing it to the libraries listed below
Sorting:
- Convenience functions for VMD-TCL scripting☆14Jul 16, 2025Updated 7 months ago
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Interatomic potential creating using DFT training data.☆27Oct 20, 2019Updated 6 years ago
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆72May 20, 2025Updated 9 months ago
- A software for mapping energy landscape with a variety of methods, using classical potentials. Based on the LAMMPS MD package.☆11Jan 29, 2021Updated 5 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Feb 12, 2026Updated 3 weeks ago
- Schematics and diagrams that explain Artificial Intelligence☆14Dec 28, 2020Updated 5 years ago
- ☆10Mar 31, 2023Updated 2 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Nov 10, 2025Updated 3 months ago
- This repository contains different code examples.☆11Aug 24, 2025Updated 6 months ago
- ☆12Dec 10, 2010Updated 15 years ago
- atomes: codeblocks dev files☆15Feb 27, 2026Updated last week
- ☆18Aug 8, 2023Updated 2 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆11Oct 23, 2025Updated 4 months ago
- ☆20Aug 5, 2025Updated 7 months ago
- Course on graph machin learning.☆11Mar 24, 2023Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12May 7, 2025Updated 9 months ago
- The official implementation of NeurIPS2024 paper "SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning."☆10May 28, 2025Updated 9 months ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- ☆15Oct 8, 2023Updated 2 years ago
- METAR reports are meteorogical weather reports for aviation. Metar is a small program which downloads weather reports for user-specified …☆13Sep 11, 2019Updated 6 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆11Sep 6, 2024Updated last year
- Set of utilities for using Quantum-Espresso with ASE and ipython notebooks.☆12Jul 31, 2017Updated 8 years ago
- Code repository of Machine Learning for Quantum Chemistry book☆10Jun 5, 2023Updated 2 years ago
- Python Cp2k interface☆100Jun 7, 2022Updated 3 years ago
- Python tools to handle CP2K output files☆47Updated this week
- Homebrew tap for formulae to build ARB (http://www.arb-home.de) and related software.☆13Mar 22, 2025Updated 11 months ago
- ☆12Feb 15, 2026Updated 2 weeks ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- Jupyter notebooks for the book "Deep Learning with Python"☆11Aug 24, 2020Updated 5 years ago
- Scanning probe microscopy simulation tools based on CP2K☆14Feb 16, 2026Updated 2 weeks ago