MedeA’s High-throughput Calculations

High-throughput (HT) calculations are an essential part of today’s materials modeling practice. With the modules MedeA HT-Launchpad and MedeA HT-Descriptors, MedeA offers unique, powerful, yet very easy to use tools to accomplish these modeling tasks. MedeA’s HT modules enable you to generate large and consistent sets of computed data and to create descriptors combining experimental and computed properties to screen, understand, and optimize materials, thus creating the input for machine learning procedures.

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These capabilities are provided by two distinct MedeA modules.


MedeA HT-Launchpad

This module enables the systematic computation of materials properties for large sets of structures using a convenient flowchart paradigm. The MedeA HT-Launchpad can be applied to crystalline and amorphous solids, surfaces, interfaces, molecules, and fluids by invoking the powerful and robust engines of MedeA in combination with the structural databases of MedeA. This module is highly beneficial in exploring ranges of chemical composition, temperature, and pressure as well as for obtaining statistically accurate results for systems such as polymers.

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MedeA HT-Descriptors

The practical performance of materials depends on a multitude of structural, physical and chemical properties. MedeA HT-Descriptors provides a powerful set of tools to define and apply descriptors for large sets of structures by combining experimentally determined properties or basic atomic properties with computed data generated with MedeA HT-Launchpad. This capability allows efficient screening of compounds and the optimization of desired performance characteristics.

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