/MOFSimplify

The MOF website for property prediction and community engagement.

Primary LanguageC++MIT LicenseMIT

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