README.md

Supporting information for Physics-Guided Descriptors for Prediction of Structural Polymorphs

Bastien F. Grosso, Nicola A. Spaldin, Aria Mansouri Tehrani

for questions or remarks: [email protected]

Please cite article: J. Phys. Chem. Lett. 2022, 13, 31, 7342–7349

Available here:

• Notebook to generate and handle the structures and DFT calculations
• Notebook to create and test the ML model
• All the data used to create the ML model in csv format
• Input files for the DFT calculations
• The cif files for 21 newly identified polymorphs