Machine learning for improved density functional theory thermodynamics
Enthalpy of formationThough it is straightforward to calculate phase equilibria at given external conditions (temperature and pressure) through Gibbs or...
Enthalpy of formationThough it is straightforward to calculate phase equilibria at given external conditions (temperature and pressure) through Gibbs or...
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The data processing, methodology, and evaluation workflow for this study are outlined in Fig. 1.Fig. 1Overview of the data processing, methodology,...