We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two major modifications were made to the original CGCNN algorithm.The new pooling method mainly depends on the SBUs to describe the local chemical environment around the metal sites. Considering certain adsorbates …
☆23Nov 13, 2021Updated 4 years ago
Alternatives and similar repositories for MOF-CGCNN
Users that are interested in MOF-CGCNN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆34Jul 25, 2025Updated last year
- The MOF website for property prediction and community engagement.☆42Oct 24, 2025Updated 9 months ago
- A workflow to create computation-ready metal-organic framework database.☆42Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆91Aug 9, 2026Updated last week
- 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☆33Jul 28, 2025Updated last year
- ☆19Jun 29, 2017Updated 9 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 3 months ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 11 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- ☆15Jul 22, 2026Updated 3 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 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
- 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.
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆164Nov 15, 2025Updated 9 months ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆124May 23, 2026Updated 2 months ago
- CoRE-MOF as a Python package☆25Nov 21, 2024Updated last year
- GPU Monte Carlo Simulation Code with a taste of RASPA☆98Updated this week
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆64Jul 2, 2026Updated last month
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 11 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆23Jan 21, 2021Updated 5 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.
- Basic sanity checks for MOFs.☆34Jul 6, 2026Updated last month
- This software is a general purpose classical simulation package. Online documentation available at:☆102Aug 3, 2026Updated 2 weeks ago
- ☆72Apr 7, 2021Updated 5 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago
- Using the CGCNN transfer learning model to pridict the voltages of many kinds of metal-ion battery electrodes☆11Aug 23, 2022Updated 3 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆38Aug 7, 2024Updated 2 years ago
- ☆73Mar 13, 2024Updated 2 years ago
- Classical molecular simulation code☆175Jul 13, 2024Updated 2 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Deep learning model for predicting adsorption isotherms of MOFs☆18Oct 5, 2022Updated 3 years ago
- ☆34Aug 3, 2021Updated 5 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆39Aug 5, 2026Updated last week
- Dashboard to explore CoRE MOF database☆13Jul 5, 2020Updated 6 years ago
- ☆40Dec 16, 2021Updated 4 years ago
- ☆26Apr 4, 2024Updated 2 years ago
- ☆34Feb 17, 2022Updated 4 years ago