A database of molecular properties integrated in the Materials Project
Evan Walter Clark Spotte‐Smith, Orion Cohen, Samuel M. Blau, Jason M. Munro, Ruoxi Yang, Rishabh D. Guha, Hetal D. Patel, Sudarshan Vijay, Patrick Huck, Ryan Kingsbury, Matthew K. Horton, Kristin A. Persson
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.
Topics & Concepts
DatabaseComputer scienceWorld Wide WebMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyComputational Drug Discovery Methods