CP2K
Getting Started
Spack
Methods
Density Functional Theory
Post Hartree-Fock
Semi-Empiricals
Machine Learning
Nequip and 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 and Allegro
Neural Network Potentials
PAO-ML