Dataset Database of Water Cluster Minima

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Structures of putative minima and low-energy networks for water clusters of sizes n = 3–30 as described in the manuscript by Avijit Rakshit and Pradipta Bandyopadhyay, Joseph P. Heindel and Sotiris S. Xantheas “Atlas of putative minima and low-lying energy networks of water clusters n=3-25”, Journal of Chemical Physics 151, 214307 (2019).

The cluster structures were derived with the TTM2.1-F ab-initio based interaction potential for water (download a FORTRAN subroutine of the potential here or see Python implementation here) using an improved version of the Monte Carlo Temperature Basin Paving (MCTBP) method for the sampling. Text files in .xyz format for each cluster size can be found here.

 

 

 

 

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Publications (1)
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data