A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
☆14Aug 26, 2025Updated 8 months ago
Alternatives and similar repositories for MEPO-ML
Users that are interested in MEPO-ML are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated last month
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆98Updated this week
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- CoRE-MOF as a Python package☆23Nov 21, 2024Updated last year
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 5 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 8 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Python library for the construction of porous materials using topology and building blocks.☆83May 28, 2025Updated 11 months ago
- A workflow to create computation-ready metal-organic framework database.☆36Oct 9, 2025Updated 7 months ago
- ☆18Feb 1, 2023Updated 3 years ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆24Apr 9, 2026Updated last month
- 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.
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Feb 21, 2024Updated 2 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Apr 28, 2026Updated 3 weeks ago
- A julia package for the manipulation of crystal net representations and topology☆56May 1, 2026Updated 3 weeks ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆31Jul 28, 2025Updated 9 months ago
- An ecosystem for digital reticular chemistry☆53Sep 10, 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
- Universal Transfer Learning in Porous Materials, including MOFs.☆121Jun 20, 2024Updated last year
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 6 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 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.
- Design of metal-organic frameworks using deep dreaming approaches☆20Dec 2, 2025Updated 5 months 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
- Predict and Inverse design for metal-organic framework with large-language models (llms)☆115May 15, 2025Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- 2017-09-26 Linux source copied from Sourceforge. This is **not** the development repository.☆24Dec 28, 2021Updated 4 years ago
- ☆15Nov 29, 2023Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆47Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆40Dec 17, 2025Updated 5 months ago
- ☆19Jun 29, 2017Updated 8 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 27, 2026Updated 3 weeks ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆161Nov 15, 2025Updated 6 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year