2023-05-09Zeitschriftenartikel
A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds
Rengaraj, Varadarajan; Jost, Sebastian; Bethke, Franz; Plessl, Christian; Mirhosseini, Hossein; Walther, Andrea; Kühne, Thomas
Predicting the chemical stability of yet-to-be-discovered materials is an important aspect of the discovery and development of virtual materials. The conventional approach for computing the enthalpy of formation based on ...