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Master theses / Diploma theses / Student Assistant

Development of an automation system for materials science simulations (Id 337)

No current offer!

Foto: MALA ©Copyright: Dr. Attila CangiThe Center for Advanced Systems Understanding (CASUS) is a German-Polish research center for data-intensive digital systems research. CASUS was founded in 2019 in Görlitz and conducts digital interdisciplinary systems research in various fields such as earth systems research, systems biology, and materials science.

We are looking for motivated, creative, and curious students to help us automate generating simulation data for machine-learning projects in the field of matter under extreme conditions.

The scope of your job
The Department Matter under Extreme Conditions at CASUS investigates how materials properties can be predicted based on machine-learning algorithms. This requires large amounts of simulation data. Generating this data requires a large degree of user input. In this project, you will investigate if and how existing tools for automation in the field of materials science can be integrated into computational workflows to drastically speed up data acquisition. This involves improving the in-house software and combining it with larger software suites. Besides ease-of-use, another focus of these workflows should be reproducibility. No prior knowledge of materials science simulation is required!

Tasks for this thesis might involve:

  • Literature research on existing solutions for the automation of simulations
  • Development and improvement of the existing Python workflows
  • Integration of existing workflows in larger software suites
  • Development of a graphical user interface, potentially web based

Department: Machine Learning for Materials Design

Contact: Fiedler, Lenz, Dr. Cangi, Attila

Requirements

  • Bachelor in computer science or related field
  • Experience with Python, JavaScript or Java
  • Ability to work in a team
  • Good language skills in English
  • Experience with software automation or database systems (optional)
  • Experience with Git or SVN (optional)
  • Experience with scientific software development (optional)

Conditions

  • A vibrant research community in an open, diverse, and international work environment
  • Scientific excellence and extensive professional networking opportunities
  • Compensation as student researcher (optional, working hours to be determined)