Data from "Signatures of a liquid-liquid transition in an ab initio deep neural network model for water"

Gartner, Thomas III; Zhang, Linfeng; Piaggi, Pablo; Car, Roberto; Panagiotopoulos, Athanassios; Debenedetti, Pablo
Issue date: July 2020
Cite as:
Gartner, Thomas III, Zhang, Linfeng, Piaggi, Pablo, Car, Roberto, Panagiotopoulos, Athanassios, & Debenedetti, Pablo. (2020). Data from "Signatures of a liquid-liquid transition in an ab initio deep neural network model for water" [Data set]. https://doi.org/10.34770/45m3-am91
@electronic{gartner_thomas_iii_2020,
  author      = {Gartner, Thomas III and
                Zhang, Linfeng and
                Piaggi, Pablo and
                Car, Roberto and
                Panagiotopoulos, Athanassios and
                Debenedetti, Pablo},
  title       = {{Data from "Signatures of a liquid-liquid
                 transition in an ab initio deep neural
                network model for water"}},
  year        = 2020,
  url         = {https://doi.org/10.34770/45m3-am91}
}
Abstract:

This dataset contains all data related to the publication "Signatures of a liquid-liquid transition in an ab initio deep neural network model for water", by Gartner et al., 2020. In this work, we used neural networks to generate a computational model for water using high-accuracy quantum chemistry calculations. Then, we used advanced molecular simulations to demonstrate evidence that suggests this model exhibits a liquid-liquid transition, a phenomenon that can explain many of water's anomalous properties. This dataset contains links to all software used, all data generated as part of this work, as well as scripts to generate and analyze all data and generate the plots reported in the publication.

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Description:

The DNN model for water was generated using the DP-GEN methodology (https://github.com/deepmodeling/dpgen) and DeepMD-kit v1.0 (https://github.com/deepmodeling/deepmd-kit) software. Simulations were performed using the LAMMPS molecular simulation software v7Aug19 (https://lammps.sandia.gov/) patched with the Plumed 2.0 advanced sampling software (https://www.plumed.org/). Detailed methods are as described in Gartner et al, (https://doi.org/10.1073/pnas.2015440117). Detailed installation instructions for all software are available at the above linked webpages. Please download the data sets from Dropbox using https://www.dropbox.com/sh/o883p0xjgcz92y6/AAD4zmPAP-5h77npA4kKcBFva?dl=0

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# Filename Description Filesize
1 Water-LLT-DPMDreadme.txt 4.87 KB