A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.
☆13Aug 26, 2025Updated last year
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:
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Basic sanity checks for MOFs.☆35Jul 6, 2026Updated 3 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated last year
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 5 years 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.
- 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
- ☆13Jul 17, 2026Updated 3 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆107Updated this week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 6 months ago
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- A workflow to create computation-ready metal-organic framework database.☆44Updated this week
- ☆16Dec 24, 2025Updated 10 months ago
- CoRE-MOF as a Python package☆26Nov 21, 2024Updated last year
- ASE calculator for RASPA2☆12Feb 1, 2025Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- The MOF website for property prediction and community engagement.☆43Oct 24, 2025Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆95Aug 9, 2026Updated 2 months ago
- ☆18Feb 1, 2023Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆49Oct 17, 2025Updated last year
- A Python package to run adsorption simulation in nanoporous materials using Machine Learning Potentials and other methods powered by ASE☆24Updated this week
- Universal Transfer Learning in Porous Materials, including MOFs.☆127May 23, 2026Updated 5 months ago
- ☆35Aug 3, 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.
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆35Jul 28, 2025Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆23Nov 13, 2021Updated 4 years ago
- A julia package for the manipulation of crystal net representations and topology☆57Oct 6, 2026Updated 3 weeks ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆67Aug 11, 2026Updated 2 months ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆20Mar 27, 2025Updated last year
- Active learning of GNN partial charge predictors for MOFs☆11Apr 17, 2024Updated 2 years ago
- Vendi Bayesian Optimization☆14Jan 13, 2025Updated last year
- A python package to deconstruct MOFs, COFs or Cages into building units, compute porosity, remove unbound guests and compute cheminfomati…☆26Oct 5, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated 2 weeks ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 3 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆101Oct 23, 2026Updated last week
- 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
- ☆15Dec 6, 2024Updated last year
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated 2 years ago
- ☆35Jul 25, 2025Updated last year