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• Researchers wishing to contribute published or unpublished data may contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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.