/IceNucleationSeeding-SCAN-ML

Data of paper: Piaggi et al., "Homogeneous ice nucleation in an ab initio machine learning model of water", PNAS, 119, e2207294119, (2022) https://www.pnas.org/doi/full/10.1073/pnas.2207294119 or arXiv preprint arXiv:2203.01376 (2022) https://arxiv.org/abs/2203.01376

Primary LanguageJupyter Notebook

"Homogeneous ice nucleation in an ab initio machine learning model of water"

Pablo M. Piaggi, Jack Weis, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, and Roberto Car

Proc. Natl. Acad. Sci. USA, 119, 33, e2207294119 (2022)

arXiv preprint arXiv:2203.01376 (2022)

DOI arXiv DataSpace plumID:22.016

Input files to reproduce the results of the paper.

The nucleation rates vs supercooling can be found in the files rate_cnt_scan_ml.txt and rate_seeding_scan_ml.txt.

If you have questions send me an email to ppiaggi at princeton.edu