Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase
Yue Su, Jiong Wang
Topics & Concepts
Ternary operationEnthalpyDensity functional theoryComputer sciencePhase (matter)Machine learningThermodynamicsAlgorithmPerceptronArtificial intelligenceChemistryComputational chemistryArtificial neural networkPhysicsOrganic chemistryProgramming languageMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyCrystallography and molecular interactions