Welcome to the CrystalDFT Database!


This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.

If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials screenings. A preprint with the full methodology and discussion is now available for citation if you choose to use this database for your research. You can access it using the following link: https://arxiv.org/abs/2412.06449.
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Predicted Material Properties Repository and Database (CrystalDFT)

A database of computationally predicted organic material properties

Piezoelectric properties are obtained using first-principles quantum-mechanical calculations based on Density Functional Theory (DFT) for organic crystals obtained from Crystallography Open Database (COD).

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MOFPRIME Database

Predicted piezoelectric properties for metal–organic frameworks (MOFs)

This is a database of ~150+ MOFs which have been computationally characterized for thier piezoelectric properties, and gathered from the CSD Database.

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Piezoelectric Properties Prediction Tool

A machine learning based tool for
Crystal's Piezoelectric Properties Prediction

Backed by advanced machine learning algorithms and first-principles quantum-mechanical calculations based on Density Functional Theory (DFT) for predicting the piezoelectric modulus.

Piezo Prediction Tool
Team Actuate Lab @UL

Cutting Edge Research and Innovation from
molecule to medical device.

The Actuate Lab is a Research Group based in the Department of Physics & Bernal Institute in the University of Limerick, Ireland, run by Dr Sarah Guerin. Our focus is on advancing eco-friendly materials for sensing and actuation.

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Predicted Material Properties Repository and Database (CrystalDFT)

A database of computationally predicted organic material properties


Search Records

Use the search box below to find a record associated with COD ID, Crystal Name, or H-M Space Group.


What it is about?

Get to know CrystalDFT Database

Here we present our database of small molecular crystals and their predicted electromechanical properties, CrystalDFT, highlighting a broad range of electromechanical properties amongst the primary dataset, and in particular, the high number of crystals that have a naturally occurring longitudinal d33 constant.

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