cp2k/cp2k

Health v2 · maintenance only

Adoption not part of the score

1198 stars · 496 forks observed · 2026-09-03

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

CP2K is an open-source quantum chemistry and solid state physics package for atomistic simulations of molecular, liquid, periodic, and biological systems. It supports DFT (GPW/GAPW), MP2, RPA, GW, tight-binding, semi-empirical methods, and classical force fields, and scales to massively parallel HPC systems via MPI, OpenMP, and GPU acceleration.

Use cases

• run density functional theory calculations on molecules and crystals
• perform ab-initio molecular dynamics simulations
• simulate periodic solid state and material systems
• compute transition states with NEB or dimer methods
• run metadynamics or Monte Carlo simulations of liquids
• model large systems with linear-scaling electronic structure methods
• do QM/MM simulations of biological systems
• calculate vibrational spectra and core level spectroscopy

When to choose

• you need DFT, MP2, RPA, or GW calculations with strong HPC scalability
• you simulate periodic solids, liquids, or large molecular systems
• you want GPU-accelerated (CUDA/HIP) quantum chemistry at scale
• you need ab-initio molecular dynamics or enhanced sampling methods
• you want a free, GPL-licensed alternative to commercial quantum chemistry codes

When to avoid

• you need a simple GUI-driven quantum chemistry workflow
• you lack experience with electronic structure theory and HPC toolchains
• you only need small-molecule single-point calculations where simpler tools suffice
• you need proprietary support or warranties

Facets

application · maturity stable

simulation machine-learning gpu-computing math chemistry simulation windows cross-platform cpp quantum-chemistry dft molecular-dynamics density-functional-theory computational-chemistry mpi hpc solid-state-physics ab-initio gpgpu physics materials-science linux macos gpu fortran

Member repositories

For agents

markdown · JSON · MCP: product_card(name="cp2k/cp2k")