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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
Tags Tags
Table of contents
- archer2
- avon
- emmy
- goettingen
- grete
- gwdg
- kelvin2
- leonardo
- lumi
- musica
- sulis
- taskfarm
- vienna
- viper
- vsc
- warwick
- young
Contributing

Table of contents

archer2
avon
emmy
goettingen
grete
gwdg
kelvin2
leonardo
lumi
musica
sulis
taskfarm
vienna
viper
vsc
warwick
young

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September 17, 2026 September 17, 2026

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