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CP2K
Quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
What is CP2K?
Quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. Provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods, and classical force fields.
Product typeScientific Models
Pricing · Free
DeploymentSelf-hosted
APINot available
What teams use CP2K for
molecular dynamics
metadynamics
Monte Carlo
Ehrenfest dynamics
vibrational analysis
core level spectroscopy
energy minimization
transition state optimization
Integrations and access
Platforms, integrations, and language support vary by plan and region. Confirm final requirements with the vendor.
Platforms
IntegrationsAPI and webhooks
Languages
Support
What reviewers say
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Enterprise readiness
Compliance claims are normalized from current vendor documentation and independently reviewed by SOTA2.
Data retention:
Benchmarks and comparisons
Independent benchmarksStructured task results are being verified.
Side-by-side comparisonsComparison workspaces will be available in a later release.
