This tool was designed to query materials project for structures and set up DFT calculations using quantum espresso to relax the structures at a specified target external pressure.

Researchers should cite this work as follows:

• Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, Ching-Chien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan (2024), "Cell Relax DFT," https://nanohub.org/resources/cellrelaxdft. (DOI: 10.21981/PAX3-9Y79).

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1. density functional theory (DFT)
2. high pressure
3. Quantum ESPRESSO