CrystalDFT
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.
Dataset description and usage context
CrystalDFT Dataset Overview
Dataset Introduction
CrystalDFT is an open‑access project comprising electromechanical properties of small‑molecule crystals computed using density functional theory (DFT), including metal‑organic frameworks (MOFs). The database invites users to browse and select crystals for piezoelectric applications or mechanical testing.
Data Source
- Organic crystals are sourced from the Crystallography Open Database (COD).
- Piezoelectric performance is obtained via first‑principles quantum mechanical calculations based on DFT.
Content
- Electromechanical properties of small‑molecule crystals.
- Emphasis on a high number of naturally occurring large longitudinal d33 constants.
Usage and Contribution
- Users can download CIF files and compare predicted values.
- Researchers wishing to contribute published or unpublished data may contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.
- Feedback on website usability and suggestions for new features or crystal structures are welcome.
Data Search
- Users may search by COD ID, crystal name, or H‑M space group.
Citation
- A forthcoming preprint will provide full methodology and discussion for citation when the database is used in research.
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