OpenKIM Seeking Computational Researcher

University of Minnesota, Twin Cities, September 2021

A position is available starting September 2021 for a computational researcher at the postdoc or research scientist levels for the OpenKIM project. OpenKIM is a major NSF program for making molecular simulations in materials science, nanoscience, and chemistry/biology, reliable, reproducible, and efficient, by curating and testing analytic and machine learning interatomic potentials (IPs) and developing advanced software tools and infrastructure.

The successful applicant will work on various aspects of OpenKIM including:

  • Extensions to the KIM application programming interface (API)
  • Integration of KIM functionality into molecular simulation packages
  • Implementation of state-of-the-art analytic and machine learning IPs
  • Development of machine learning methods for IP selection
  • Engagement in scientific research related to molecular simulation

This is an exciting project at the cutting-edge of molecular simulation with unusually high networking opportunities as it involves collaborations with many leading groups engaged in the development of IPs and advanced molecular simulations.

The following skills are desired (required skills are indicated by a *):
  • *Expertise with C/C++, Python, shell scripting
  • *Experience with DevOps tools (Git, continuous integration, unit testing, etc.)
  • *Experience with classical molecular simulations of materials (e.g. LAMMPS, ASE)
  • *Contribution to open source efforts (in particular to molecular simulation codes)
  • *Familiarity with bonded force fields (IFF, CHARMM, etc.)
  • Experience with high-performance computing
  • Familiarity with API standards development
  • Experience with Fortran
  • Experience with automating workflows
  • Experience developing ML methods
  • Familiarity with ML libraries and standards (e.g. TensorFlow, PyTorch, ONNX, etc.)

General requirements for the position:

  • PhD or equivalent experience in related field
  • Ability/willingness to work in a fast-paced team development environment
  • Excellent written and oral communication skills
  • The position is in Minneapolis, MN, USA.

Applications will be considered on an ongoing basis until the position is filled. The position is available as of September 2021, initially for up to 2 years. Interested individuals are encouraged to contact Professor Ellad Tadmor ( Please provide the following:

  • Cover letter describing how your background fits the above needs and requirements, and why you are interested in contributing to the OpenKIM project.
  • CV or Resume.
  • Names and contact information for three references familiar with your work.
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