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Main

  • Installation
  • Credits

Tutorials

  • Using the ASE calculators
  • Accessing NEP descriptors
  • Inspection of a NEP model
  • Descriptor space analysis
  • Structure generation and NEP training
  • Structure relaxation
  • Phonon properties
  • Elastic properties
  • Free energy calculations
  • Thermal conductivity from BTE

Function reference

  • ASE calculators
  • GPUMD IO
  • NEP interface
  • Additional functions

Backmatter

  • Index
calorine
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