kjappelbaum / moffragmentorView external linksLinks
Split a MOF into its building blocks.
☆25Dec 24, 2022Updated 3 years ago
Alternatives and similar repositories for moffragmentor
Users that are interested in moffragmentor are comparing it to the libraries listed below
Sorting:
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆27Sep 30, 2025Updated 4 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 2 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Aug 7, 2024Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Nov 15, 2025Updated 3 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Feb 4, 2026Updated last week
- ☆20Nov 19, 2025Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 8 months ago
- ☆35Sep 18, 2025Updated 4 months ago
- CoRE-MOF as a Python package☆22Nov 21, 2024Updated last year
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last week
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆22Mar 20, 2022Updated 3 years ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆79Jan 4, 2026Updated last month
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- Chemical Data Science and Engineering - University of Toronto☆22Nov 21, 2025Updated 2 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Licensed under Academic Non-Commercial Share-Alike License☆17Sep 3, 2025Updated 5 months ago
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Aug 26, 2025Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 3 months ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- materials science related animations☆13Jan 9, 2025Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆16Oct 5, 2022Updated 3 years ago
- Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)☆16Jan 22, 2026Updated 3 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- The MOF website for property prediction and community engagement.☆38Oct 24, 2025Updated 3 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Jun 28, 2024Updated last year
- Ab initio electronic structure beyond density function theory☆29Feb 4, 2026Updated last week
- Predict and Inverse design for metal-organic framework with large-language models (llms)☆109May 15, 2025Updated 9 months ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆139Jan 23, 2026Updated 3 weeks ago
- Heat capacity predictor for porous materials☆14Jun 13, 2024Updated last year
- Jupyter Book source files for MSD summer research internship.☆21Jul 6, 2023Updated 2 years ago
- This software is a general purpose classical simulation package. Online documentation available at:☆91Feb 8, 2026Updated last week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Example scripts using the CSD Python API☆86Feb 5, 2026Updated last week
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆47Jul 13, 2025Updated 7 months ago