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NRELMatDB is a computational materials database with the specific focus on materials for renewable energy applications including, but not limited to, photovoltaic materials, materials for photo-electrochemical water splitting, thermoelectrics, etc. The main goal of NRELMatDB is to enable and facilitate the access and exchange of computational data between different research groups following the guidelines outlined in the Presidential Materials Genome Initiative (

NRELMatDB is a growing collection of computed properties of stoichiometric and fully ordered materials, including:

Future developments of NRELMatDB are planned to include: defect formation energies, surface energies, ionization potentials and electron affinities, ect. Methods that are used in calculations are provided in the publications listed below. The primary engine for the first-principles calculations is the VASP code ( The management of the high-throughput calculations is supported by the pylada environment (, an NREL developed comprehensive python framework for preparing, running, monitoring, analyzing, and archiving high throughput first principles calculations.

Maintenance and development of the NREL MatDB and the web interface: Peter Graf, Harry Sorensen, and Stephen Sullivan.

List of contributors (in alphabetical order): Ann Deml, Stephan Lany, Haowei Peng, Vladan Stevanovic, Jun Yan, Pawel Zawadzki.

How to cite:

If you are using the data from NRELMatDB please acknowledge by citing the following work.


Support for data contributions to the NRELMatDB

NREL computational materials team NREL Energy Sciences