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CrystalDFT is a small molecular crystal database created by the Bernal Institute at the University of Limerick, containing DFT‑predicted electromechanical properties for 572 organic crystals. The dataset was generated via high‑throughput screening to identify sustainable materials with excellent piezoelectric performance, aiming to replace lead‑based piezoelectrics. Applications focus on the development and optimization of piezoelectric materials, addressing environmental and health concerns associated with traditional lead‑based compounds.
