The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
☆13Aug 27, 2023Updated 2 years ago
Alternatives and similar repositories for aiida-raspa
Users that are interested in aiida-raspa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- The CP2K plugin for the AiiDA workflow and provenance engine.☆25Jul 6, 2026Updated 3 weeks ago
- ☆33Jul 25, 2025Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆54Oct 22, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆18Feb 1, 2023Updated 3 years ago
- ☆43Jan 17, 2025Updated last year
- iRASPA for linux and windows☆37Aug 27, 2024Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆12Nov 22, 2024Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆36Updated this week
- ☆25Mar 8, 2023Updated 3 years ago
- Classical molecular simulation code☆174Jul 13, 2024Updated 2 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 repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆18Feb 21, 2024Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 10 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆58Apr 1, 2025Updated last year
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆20Updated this week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Basic sanity checks for MOFs.☆35Jul 6, 2026Updated 3 weeks ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A universal file format for gas adsorption experiments☆22Updated this week
- AiiDA plugin for Gaussian quantum chemistry software☆12Feb 21, 2026Updated 5 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆27Jul 15, 2026Updated 2 weeks ago
- Ideal Adsorbed Solution Theory☆66Jul 11, 2021Updated 5 years ago
- Python library for the construction of porous materials using topology and building blocks.☆92Updated this week
- High-throughput DFT of MOFs using ASE/VASP☆31May 22, 2023Updated 3 years ago
- ☆72Mar 13, 2024Updated 2 years ago
- ☆15Jul 22, 2026Updated last week
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 11 months 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.
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆17Feb 27, 2026Updated 5 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆169May 24, 2023Updated 3 years ago
- A collection of crystal structures from first-principles simulations☆40Apr 9, 2020Updated 6 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆29Jan 16, 2024Updated 2 years ago
- The official AiiDA plugin for Quantum ESPRESSO☆88Updated this week
- AiiDA tutorials web site☆24Oct 2, 2025Updated 9 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆36Dec 8, 2022Updated 3 years ago