/Materials-Search

Applying Machine Learning methodologies in search of novel MOF's and battery materials.

Primary LanguageJupyter Notebook

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.