VASP

Vienna Ab initio Simulation Package for first-principles atomic-scale materials modeling. It is widely used for DFT total energies, forces, stresses, defects, surfaces, phonons, molecular dynamics, spectroscopy, electrochemistry, and high-throughput property calculations.

Citation: VASP. Materials science software/tool. https://www.vasp.at/

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