Data for "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2"

Nicola Barbosa Muniz, Maria Carolina
Issue date: 10 April 2023
Cite as:
Nicola Barbosa Muniz, Maria Carolina. (2023). Data for "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2" [Data set]. Princeton University. https://doi.org/10.34770/3sr4-5g77
@electronic{nicola_barbosa_muniz_maria_carolina_2023,
  author      = {Nicola Barbosa Muniz, Maria Carolina},
  title       = {{Data for "First-principles-based Machine
                 Learning Models for Phase Behavior and
                Transport Properties of CO2"}},
  publisher   = {{Princeton University}},
  year        = 2023,
  url         = {https://doi.org/10.34770/3sr4-5g77}
}
Abstract:

This dataset contains example input files, training data sets and potential files related to the publication "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2." by Mathur et al (2023). In this work, we developed machine learning models for CO2 based on different exchange-correlation DFT functionals. We assessed their performance on liquid densities, vapor-liquid equilibrium and transport properties.

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Author Nicola Barbosa Muniz, Maria Carolina
Contributors Mathur, Reha, Yue, Shuwen, Car, Roberto, Panagiotopoulos, Athanassios
Communities Chemical and Biological Engineering
Collection Tags Research Data Sets
Date Accessioned 10 April 2023
Issue date 10 April 2023
Date Created 27 January 2023
URI https://doi.org/10.34770/3sr4-5g77
URI http://arks.princeton.edu/ark:/88435/dsp01dj52w794k
Table of Contents DPMDCO2readme.txt DPMD-CO2-dataspace.tar.gz
Referenced by R. Mathur, M. C. Muniz, S. Yue, R. Car and A. Z. Panagiotopoulos. First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2. Submitted to Journal of Physical Chemistry B. (2023) Link to the article will be added upon publication.
Language en_US
Publisher Princeton University
Relation - Is Referenced By R. Mathur, M. C. Muniz, S. Yue, R. Car and A. Z. Panagiotopoulos. First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2. Submitted to Journal of Physical Chemistry B. (2023) Link to the article will be added upon publication.
Rights CC BY 4.0
Type Dataset
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