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NOMAD Laboratory
NOMAD CoE
NOMAD Centre of Excellence

Bringing computational materials science to exascale

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
Feb 22, 2017

New publication from HUB


C. Draxl's group in HUB has just published Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x in Chemistry of Materials.

 

DOI: 10.1021/acs.chemmater.6b05027

Data is available in the NoMaD Repository - http://dx.doi.org/10.17172/NOMAD/2017.02.16-1

You can see more NOMAD publications here.