A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of building units
☆24Apr 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for mofstructure
Users that are interested in mofstructure are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- Charge equilibration method for crystal structures☆18Dec 16, 2022Updated 3 years ago
- Design of metal-organic frameworks using deep dreaming approaches☆20Dec 2, 2025Updated 4 months ago
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Basic sanity checks for MOFs.☆35Apr 13, 2026Updated 2 weeks 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.
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆17Feb 6, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 7 months ago
- This software is a general purpose classical simulation package. Online documentation available at:☆96Apr 22, 2026Updated last week
- ☆36Sep 18, 2025Updated 7 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆64Oct 2, 2025Updated 6 months ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 11 months ago
- AiiDA workflows for the LSMO laboratory at EPFL☆12Sep 8, 2023Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 8 months ago
- Porosity analysis tool☆19Oct 22, 2021Updated 4 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.
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- ☆25Mar 8, 2023Updated 3 years ago
- The MOF website for property prediction and community engagement.☆39Oct 24, 2025Updated 6 months ago
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- A julia package for the manipulation of crystal net representations and topology☆56Apr 2, 2026Updated last month
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Python interface for the zeo++ package☆18Aug 15, 2025Updated 8 months ago
- A workflow to create computation-ready metal-organic framework database.☆36Oct 9, 2025Updated 6 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 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.
- Create new MOFs by combining generative AI and simulation on HPC☆29Mar 20, 2026Updated last month
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆29May 8, 2025Updated 11 months ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Nov 6, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Apr 20, 2026Updated last week
- ☆15Aug 13, 2021Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆46Oct 17, 2025Updated 6 months ago
- Split a MOF into its building blocks.☆25Dec 24, 2022Updated 3 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆17Mar 27, 2025Updated last year
- Language-interfaced fine-tuning for chemistry☆45Nov 30, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Generation, analysis and visualization of reticular ornaments using Gavrog.☆38Dec 29, 2023Updated 2 years ago
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆13Apr 18, 2024Updated 2 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 4 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆161Nov 15, 2025Updated 5 months ago
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆17Nov 14, 2025Updated 5 months ago