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Materials Search with ML

This repo consists of the various models used in the Deep Learning based Metal Organic Framework (MOF) generation project. The sub-directories include:

  1. data - scripts for data gather from CoRE MOF Databse
  2. exploratory - exploratory statistical analysis of MOFs
  3. 3D_Grid_Data - code to convert cif to 3D molecular tensors
  4. cnn_model - 3D CNN model for property classification and regression
  5. gcn_model - Graph Convolutional model for property classification and regression
  6. 3DGen_Model - 3D generative models (GAN, VAE) for materials generation

Downloading CoRE MOF Database

Requirements:

  1. Python3
  2. Requests

Download:

  1. Create Virtual environment
  2. Activate your virtual environment. (Call it venv so the git automatically ignores it)
  3. Install dependencies
pip install -r requirements.txt
  1. Run the downloader with:
python data_download.py
  1. De-compress the .tar file to retrieve the .ics files

This material is based upon work supported by the National Science Foundation under Grant No. DMR-1940243.

Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.