cp2k

Brought to you by: ibethune, jhutter, mkrack, tlaino, vondele

As of 2018-10-02, this project can be found here.

Last Update: 2018-11-06

Browse Code

Get an email when there's a new version of cp2k

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Project Activity

See All Activity >

Follow cp2k

cp2k Web Site

Other Useful Business Software

Compliant and Reliable File Transfers Backed by Top Security Certifications

Cerberus FTP Server delivers SOC 2 Type II certified security and FIPS 140-2 validated encryption.

Stop relying on non-certified, legacy file transfer tools that creak under the weight of modern security demands. Get full audit trails, advanced access controls and more supported by an award-winning team of experts. Start your free 25-day trial today.

Start Free Trial

Additional Project Details

Registered

2011-10-24

Report inappropriate content

Go From AI Idea to AI App Fast

One platform to build, fine-tune, and deploy ML models. No MLOps team required.

Access Gemini 3 and 200+ models. Build chatbots, agents, or custom models with built-in monitoring and scaling.

Try Free

Recommended Projects

DFTK.jl
Density-functional toolkit
xmd
XMD is a program for performing molecular dynamic simulations on metals and some ceramics materials at the atomic scale. It models atomic energies and dynamics using user defined pair potentialsl, EAM potentials and some hard coded potentials.
SMASH
Massively parallel software for quantum chemistry calculations
MO Analyzer
MO Analyzer is a matlab-based toolbox tailored for ADF and ORCA users to explore density functional theory (DFT) output files from these packages.
Elk
An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.