CP2K

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
    • Nequip / Allegro
    • Neural Network Potentials
    • PAO-ML
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Spectroscopy
  • Other Properties

References

  • Input Reference
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Machine Learning
  • Edit on GitHub

Machine Learning

  • Nequip / Allegro
  • Neural Network Potentials
  • PAO-ML
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