CASTEP

Plane-wave DFT code for crystalline materials, surfaces, defects, phonons, NMR, spectroscopy, elastic constants, electronic structure, and materials property prediction.

Citation: CASTEP. Materials science software/tool. https://www.castep.org/

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