NOMAD Laboratory
NOMAD Centre of Excellence

Bringing computational materials science to exascale

The NOMAD CoE aims at assessing and exploiting the characteristics of next generation HPC for ab initio computational materials science, to enable investigations of systems of higher complexity (space and time), consideration of metastable states and temperature, and all this at significantly higher accuracy and precision than what is possible today.

Exascale Codes

  • Bringing DFT, Green-function methods, and coupled-cluster theory to exascale
  • Supporting entire code families, covering planewaves (PW), linearized augmented PWs, and atom-centred orbitals
  • Follow us on GitHub

Exascale Workflows

  • Enabling exascale computations by advanced workflows
  • Covering high-throughput computations and beyond-DFT workflows
  • Learn how to work with ASE/ASR and FireWorks in this tutorial

Extreme-scale data

  • Advance the NOMAD AI toolkit and bring it towards near-real-time performance
  • Like to visit the NOMAD Laboratory and its services for up- and downloading, and exploring materials data? 
  • Watch our video tutorials to learn how to work with the AI toolkit

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