CP2K

Atomistic simulation package for materials, liquids, molecules, interfaces, and condensed phases. Supports DFT, classical MD, QM/MM, ab initio molecular dynamics, vibrational analysis, and large-scale simulations.

Citation: CP2K. Materials science software/tool. https://www.cp2k.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.