Workflow_Ternary_ConvexHull

In this reporistory, data is given associated with the pre-print referenced below. They concern the two tenrary systems studied: CuAgAu and MoTaW.

The directory system for each contains:

• The AFLOWlib labels of the binaries selected for the training of the SNAP models (AFLOW_IDs/).
• The AFLOWlib labels of the binaries whose structures are used as parent prototypes for the ternaries (Parent_database/).
• The hyperparameters and parameters of the SNAP models used (SNAP/).
• The enthalpy of formation of the lowest energy compound identified at each stoichionetry probed (Enthalpy).

Publication

Rossignol, H, Minotakis, M, Cobelli, M, Sanvito, S, "Machine-Learning-Assisted Construction of Ternary Convex Hull Diagrams." arXiv preprint arXiv:2308.15907 (2023).

Workflow Flow Chart: