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The MOF website for property prediction and community engagement.

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MOFSimplify

The MOF website for property prediction and community engagement. Available at https://mofsimplify.mit.edu/

Tested on Chrome Version 93.0.4577.82, Safari Version 15.0, Firefox 92.0, and Edge 94.0.992.37.

How to run MOFSimplify locally (tested on Python 3.8.5):

  • Install Flask, molSimplify, and any other necessary dependencies (see environments/environment.yml).
  • Run python app.py to start a server instance.
    • Will need to comment out MongoClient code in app.py if you don't have permission to access the MOFSimplify databases.
  • Go to http://localhost:8000/ in your browser (or whatever address app.py prints).
  • Refresh the page, or quit and re-run python app.py, every time you make changes to the frontend or backend.

Structure of MOFSimplify:

  • Backend: app.py
    • Contains the code that generates stability predictions on MOFs.
    • Contains the code that gets a MOF's components.
    • Contains the code that generates MOFs from building blocks.
    • Contains the code that gets information on a MOF's latent space nearest neighbor.
    • Contains the code that sends information to MOFSimplify's databases.
  • Frontend: index.html
    • Allows the user to request and see analysis on MOFs of their choosing.

    • Allows the user to give feedback and upload information about new MOFs.

    • Sends MOF information to the backend for analysis, and receives the analysis from the backend.

    • Contains the code that visualizes MOFs.

    • Dependencies: Contained in libraries/ folder (including Bootswatch theme).

    • HTML: Any lines inside the <body> tag.

    • JavaScript: Any lines inside the <script> tag.

    • CSS: Any lines inside the <style> tag.

    • Interactive elements: Look at the Javascript code inside the <script> tag at the bottom of the file.

So, the most important files are index.html and app.py

Updates

In the 2021 and 2022 papers describing the activation and thermal stability models on MOFSimplify, MOF density $\rho$ was listed as one of the fourteen Zeo++ geometric features fed to models. This was a minor error. Cell volume (in units of $Å^3$), not $\rho$, is the fourteenth Zeo++ feature used.

References