From experimental and atomistic simulation data to Calphad assessments (T01*)

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Transfer project T01n aims to create a prototype workflow using Calphad Optimizer to make experimental and simulation data accessible. The workflow includes filtering relevant data from electronic laboratory notebooks and Pyiron databases. Concepts for describing defect phase stabilities in Calphad Optimizers will be developed and compared with simulations at atomic scale. The project will demonstrate how data can be made easily accessible for Calphad assessments and improve data sharing in the Calphad community beyond the public use of databases.