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 …
☆21Nov 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:
- ☆32Jul 25, 2025Updated 8 months ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 5 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Mar 27, 2025Updated last year
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 8 months ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 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.
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 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…☆56Apr 1, 2025Updated 11 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 10 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- A workflow to create computation-ready metal-organic framework database.☆34Oct 9, 2025Updated 5 months ago
- ☆19Jun 29, 2017Updated 8 years ago
- ☆15Sep 14, 2023Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆161Nov 15, 2025Updated 4 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- This software is a general purpose classical simulation package. Online documentation available at:☆92Mar 22, 2026Updated last week
- 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
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆63Sep 10, 2023Updated 2 years ago
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Dec 13, 2024Updated last year
- GPU Monte Carlo Simulation Code with a taste of RASPA☆81Jan 4, 2026Updated 2 months ago
- Universal Transfer Learning in Porous Materials, including MOFs.☆119Jun 20, 2024Updated last year
- 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
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Python library for generation of MOFs, COFs, Zeolites...☆35Nov 27, 2025Updated 4 months ago
- Dashboard to explore CoRE MOF database☆13Jul 5, 2020Updated 5 years ago
- ☆32Aug 3, 2021Updated 4 years ago
- ☆71Apr 7, 2021Updated 4 years ago
- ☆38Dec 16, 2021Updated 4 years ago
- ☆35Feb 17, 2022Updated 4 years ago
- ☆24Apr 4, 2024Updated last year
- Classical molecular simulation code☆164Jul 13, 2024Updated last year
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Reinforcement Framework for Inverse Design of MOFs☆34Aug 7, 2024Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆63Oct 2, 2025Updated 5 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆22Jan 21, 2021Updated 5 years ago
- ☆69Mar 13, 2024Updated 2 years ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆16Nov 14, 2025Updated 4 months ago
- ☆34Jul 14, 2024Updated last year