open data sets for machine learning pertaining to porous materials
☆28Nov 28, 2023Updated 2 years ago
Alternatives and similar repositories for porous-material-AI-gym
Users that are interested in porous-material-AI-gym are comparing it to the libraries listed below
Sorting:
- AiiDA workflows for the LSMO laboratory at EPFL☆11Sep 8, 2023Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Aug 27, 2023Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- ☆18Feb 1, 2023Updated 3 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆47Oct 22, 2023Updated 2 years ago
- working with crystal structures☆21Jun 28, 2024Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Mar 3, 2023Updated 3 years ago
- Ideal Adsorbed Solution Theory☆62Jul 11, 2021Updated 4 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- A julia package for the manipulation of crystal net representations and topology☆53Feb 13, 2026Updated 3 weeks ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆21Jun 21, 2023Updated 2 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆159Nov 15, 2025Updated 3 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆30Jul 28, 2025Updated 7 months ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- 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
- Helpers for working with pymatgen structure graphs.☆12Feb 4, 2025Updated last year
- Design of metal-organic frameworks using deep dreaming approaches☆19Dec 2, 2025Updated 3 months ago
- Another Molecular String Representation☆10Feb 28, 2026Updated last week
- AiiDA Web API for data queries and workflow management.☆12Feb 11, 2026Updated 3 weeks ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- Shaded 😎 quantile plots☆12Apr 14, 2022Updated 3 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆18Sep 3, 2025Updated 6 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Aug 28, 2022Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆62Oct 2, 2025Updated 5 months ago
- AiiDA tutorials web site☆24Oct 2, 2025Updated 5 months ago
- Basic sanity checks for MOFs.☆35Jun 17, 2023Updated 2 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 6 months ago
- Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.☆13Feb 28, 2018Updated 8 years ago
- A collection of crystal structures from first-principles simulations☆37Apr 9, 2020Updated 5 years ago
- Julia package towards classical molecular modeling of nanoporous materials☆54Jun 27, 2024Updated last year
- The MOF website for property prediction and community engagement.☆38Oct 24, 2025Updated 4 months ago
- ☆41Jan 17, 2025Updated last year
- Descriptors (isometry invariants) of crystals based on geometry.☆37Nov 17, 2025Updated 3 months ago
- ☆38Mar 12, 2024Updated last year
- 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
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year