CP2K
Quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
What it does
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.
- molecular dynamics
- metadynamics
- Monte Carlo
- Ehrenfest dynamics
- vibrational analysis
- core level spectroscopy
- energy minimization
- transition state optimization
- Category
- Scientific models
- Built for
- Energy and utilities
- Users
- scientific researchers, computational chemists, computational physicists
- Public API
- Not offered
- Deployment
- Self-hosted
Not yet disclosed: platforms, languages and support channels.
Pricing
- Free plan$0
Prices as published by CP2K Open Source Molecular Dynamics, checked Oct 2026.
Security and compliance
No security details published yet
CP2K Open Source Molecular Dynamics hasn't published certifications or security practices for CP2K that we could find. Ask their team for audit reports.
Reviews
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