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

Kussainova, Dina ; Panagiotopoulos, Athanassios
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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More about this record
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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