Data from "Chemical reactions in molten lithium carbonates and hydroxides with deep potential molecular dynamics"

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Issue date: 2025

Rights:
Creative Commons Attribution 4.0 International (CC BY)

Cite as:

Kussainova, Dina & Panagiotopoulos, Athanassios. (2025). Data from "Chemical reactions in molten lithium carbonates and hydroxides with deep potential molecular dynamics" [Data set]. Version 1. Princeton University. https://doi.org/10.34770/6na4-1f89

@electronic{kussainova_dina_2025,
  author      = {Kussainova, Dina and
                Panagiotopoulos, Athanassios},
  title       = {{Data from "Chemical reactions in molten
                lithium carbonates and hydroxides with d
                eep potential molecular dynamics"}},
  version     = 1,
  publisher   = {{Princeton University}},
  year        = 2025,
  url         = {https://doi.org/10.34770/6na4-1f89}
}

: Description:

Data and input files related to the paper "Chemical reactions in molten lithium carbonates and hydroxides with deep potential molecular dynamics". The repository includes 4 realizations of the final DP model used to perform all simulations, the data sets used to train this model, and example input files to perform $NPT$ and VLE simulations with LAMMPS and DeePMD.
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Authors	Kussainova, Dina (Princeton University) Panagiotopoulos, Athanassios (Princeton University)
Domains	Engineering
Communities	Chemical and Biological Engineering
Issue date	2025
Date Created	2025-03-27
Date Modified	2025-04-01
Version	1
URI	https://doi.org/10.34770/6na4-1f89
Publisher	Princeton University
Type	Dataset
Funders	Office of Basic Energy Sciences, U.S. Department of Energy, DE-SC0002128
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