A3: Hardening Computational Materials-Science Workflows against Human Errors

Continued from A3: Deriving Trust Levels for Multi-Choice Data Analysis Workflows

Description

Multi-choice data analysis workflows are used in computational materials science (CMS) to explore and analyze materials properties. Such workflows are composed of various programs, called codes, configured by input parameters. A3 will research new technologies for creating guidelines to scientists with details about how to compute the various materials properties to a desired level of accuracy and numerical precision. Here, methods for a reliable end-to-end data-quality assessment of CMS DAWs are an important yet challenging prerequisite.

Scientists

  • Enrico Ahlers
  • Noah Hoffmann 
  • Daniel Linhart