WyCryst: Wyckoff Inorganic Crystal Generator Framework

WyCryst is a generative design framework for inorganic material crystal materials

Installation

Please use python 3.8.10 to run the model.

To install, just clone the repository. Then install all required packages:

pip install -r requirement.txt

Before running the model, please download the data file from GitHub. Please add the df_allternary_newdata.pkl to temp_files\wyckoff_data folder

Usage

You can train and test the PVAE model by:

python train.py

To reproduce our results in the Leave-one-out Validation Section, you can use pre-trained model by:

python validate.py