Databases & Computational Resources for Material Science


At Actuate Lab, we are developing tools and databases that empower researchers in material modelling and accelerate scientific discovery.

Databases & Computational Resources for Material Science


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If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie.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 full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.

CrystalDFT

A Database of Computationally Predicted Organic Material Properties.

CrystalDFT

MOFPrime

A Database of MOFs with DFT-derived Elastic and Piezoelectric Properties.

MOFPrime

HTS Scripts

Automated Scripts for High-throughput Computational Material Screening.

HTS Scripts

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CrystalDFT HTS

Running the automated DFT screening procedure used in constructing the CrystalDFT database.

CrystalDFT

CrysTools

A simple python script to manipulate crystal input formats and generate inputs for various software.

CrysTools

Crystal Scripts

Extract detailed information from CIF files effortlessly with these Python scripts.

HTS Scripts