This is a set of notebooks that detail how machine learning can be used in the detection of 2D molecular crystals. This work stems from research I am conducting as part of my PhD, studying the crystal formation of these molecules.

To get started quickly click the badge below.

These notebooks require a fairly extensive set of dependencies which can be installed with the command

conda env update

which will create the conda environment MLCrystals containing all the required packages.

Installation without conda is probably not possible, it can be downloaded from here. It is also highly likely to be impossible to install on Windows.

To run the notebook you need to be in the MLCrystals environment

source activate MLCrystals-tutorial

from which you can launch the jupyter server

jupyter notebook

which will open up jupyter in your default web browser.