Code and dataset for "Immersion Freezing at Topographic Active Sites: Dual-Barrier Prediction of Ice Nucleation Temperatures"

This Zenodo archive contains the data and analysis notebook associated with the ice-WEDGE workflow for predicting heterogeneous ice nucleation temperatures and critical nucleus geometry in wedge-shaped surface defects, using a Gaussian-process regression (GPR) model trained on HINT-calculated results. This deposit corresponds to the actively maintained code and documentation hosted in the Molinero Group’s ice-wedge GitHub repository (https://github.com/Molinero-Group/ice-wedge). Users are welcome to use and redistribute the materials in this archive; however, the code and associated datasets remain the intellectual property of the authors and must be cited appropriately (please cite the associated paper and, where relevant, this Zenodo record/DOI). Authors/Contributors: Ingrid de Almeida Ribeiro (University of Utah), Yuqing Qiu (University of Tennessee, Knoxville), Esteban Gadea (University of Utah), Atanu Metya (IIT Patna).Supervision: Prof. Valeria Molinero (University of Utah). Questions / support:Ingrid de A. Ribeiro (ingrid.ribeiro@utah.edu)Yuqing Qiu (yuqingqiu@utk.edu)You may also submit questions via the GitHub issue tracker. Funding: This work was supported by the Air Force Office of Scientific Research (AFOSR), grant FA9550-20-1-0351.