This repository contains the code and resources for the Crystalyze project.
Crystalyze is a machine learning model that combines XRD representation learning with a crystal diffusion variational autoencoder (CDVAE) to generate crytal structures given an x-ray diffraction pattern.
To use Crystalyze, follow these steps:
- conda env create -f env_sub.yml
- conda activate crystalyze
- pip install -e .