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Maurer group documentation

maurergroup/MaurerGroupDocs

Home
Group handbook
Group handbook
- Induction
- Lab handbook
- Group responsibilities
- Meetings and communication
- Conference travel
- Printing and scanning (Vienna)
- Writing and presenting
  Writing and presenting
- Recommended reading
- Useful software and licences
Technical guides
Technical guides
- Software development and coding
  Software development and coding
- Computers and HPC
  Computers and HPC
- Electronic structure
  Electronic structure
  - ASE
  - FHI-aims
    FHI-aims
    
    Compiling and running
    
    Installing with EasyBuild
    
    ΔSCF / XPS tutorial
  - CASTEP
    CASTEP
    
    Compiling and running
    
    XPS and NEXAFS
    
    DeltaSCF and MolPDOS
  - GPAW
  - VASP
  - ORCA
  - TURBOMOLE
  - JDFTx
  - CC4S
  - Environ
  - ASI
  - Embedding Integral Generator
- Machine learning
  Machine learning
- Visualisation and rendering
  Visualisation and rendering
  - OVITO
  - PyMOL
  - Blender
- Complex research workflows
  Complex research workflows
  - Adaptive ML for gas-surface dynamics
- Experimental surface science
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Contributing

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September 17, 2026 September 17, 2026

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