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Master theses / Student Assistant / Research Assistant

Development of an automation system for simulations in materials science (Id 361)

No current offer!

As a member of the Helmholtz Association of German Research Centers, the HZDR employs about 1,400 people. The Center's focus is on interdisciplinary research in the areas of energy, health, and matter.
The 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 create and automate workflows for generating interatomic potentials in matter under extreme conditions.

The scope of your job
The Department of Matter under Extreme Conditions at CASUS is working on the generation of accurate machine learning interatomic potentials (ML-IAPs), which can be used to determine the physical properties of matter under extreme conditions. For this purpose, training data are generated with DFT codes such as VASP or Abinit and used to create ML-IAPs by applying appropriate Hamiltonian models.

This is a multi-stage process that so far requires a lot of manual work. In this work, robust workflows and test routines will be designed both to generate ML-IAPs using AiiDA and to verify the generated ML-IAPs with respect to the accuracy of the calculated physical properties, primarily to increase the robustness and reproducibility of the process. Prior knowledge of materials science simulations is not required!

Department: Machine Learning for Materials Design

Contact: Dr. Cangi, Attila, Dr. Ramakrishna, Kushal

Requirements

  • Bachelor's degree in computer science or related field
  • Experience with Python, C++
  • Experience with Git
  • Ability to work in a team
  • Good language skills in English
  • Experience with software automation or database systems (optional)
  • Experience with scientific software development (optional)

Conditions

Tasks this project might involve:

  • Research of existing solutions for the automation of simulations
  • Development of the Python-based workflow with AiiDA
  • API development for the control of individual process steps

What we offer:

  • An exciting, open, and international research environment under excellent scientific and technical working conditions
  • High level of scientific networking and scientific excellence
  • Employment as a student assistant (optional, working hours by arrangement)

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