DOE OSTI · 2202867
A database of molecular properties integrated in the Materials Project
Abstract
A new infrastructure for computed molecular properties, including a web app and API, is incorporated into the Materials Project, enabling the creation of a database currently containing over 170 000 molecules.
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Spotte-Smith, Evan Walter Clark, Cohen, Orion Archer, Blau, Samuel M., Munro, Jason M., Yang, Ruoxi, Guha, Rishabh D., Patel, Hetal D., Vijay, Sudarshan, Huck, Patrick, Kingsbury, Ryan, Horton, Matthew K., Persson, Kristin A.. 2023-12-04. A database of molecular properties integrated in the Materials Project. https://doi.org/10.1039/d3dd00153a
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