Data for "First-principles-based Machine Learning Models for Phase Behavior and Transport Properties of CO2"
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资源简介：
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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Princeton University创建时间：
2023-01-27
