README.md

MOF Web Interface

Requirements

• Python 3.x
• Django
• RDKit (https://www.rdkit.org/docs/Install.html)
• molSimplify (https://github.com/hjkgrp/molSimplify)
• Pymatgen (Python Materials Genomics) (https://pymatgen.org/installation.html)

How to start the development server:

• Open a command line terminal and go to the main project directory (where README.md and manage.py are located)
• Execute the command python manage.py runserver
• Now you can open your browser. The server is accessible at "http://127.0.0.1:8000/test_ai/"
• !!! Important !!! This is a dev. server don't use it in production!

Paper

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning
Yi Luo, Saientan Bag, Orysia Zaremba, Jacopo Andreo, Stefan Wuttke, Pascal Friederich, and Manuel Tsotsalas
Basque Center for Materials, Applications & Nanostructures
Karlsruhe Institute of Technology

ML models

More information and code can be found on "https://github.com/aimat-lab/MOF_Synthesis_Prediction"

Contact

• ML models: Saientan Bag ([email protected]) and Pascal Friederich ([email protected])
• Web interface: Matthias Schniewind ([email protected]) und Adrian Cierpka ([email protected])