Data associated with "Can machine learning predict the space group preference of organic 
molecules?" article by H. Gittins and G. M. Day (G.M.Day@soton.ac.uk). Associated with 
the University of Southampton, UK. 

Dataset DOI: https://doi.org/10.5258/SOTON/D3912

Date of data collection: Oct 2022 - Sep 2025

Related projects:
This project has received funding from the European Research Council (ERC) under the 
European Union’s Horizon 2020 research and innovation programme (grant agreement No. 
856405). 
The authors acknowledges the use of the IRIDIS High Performance Computing Facility and 
associated support services at the University of Southampton in the completion of this 
work.

This dataset contains:
Relevant data to replicate the models shown in the article as well as the models:
- RF_models and GNN_models contains the random forest (RF) and graph neural network (GNN) models shown the article. 
- RF_datasets and GNN_datasets contains the data used to train the models. The scripts 
  to train these models can be found here: 
  https://github.com/hannahgittins/SG_ML_prediction/tree/main