Jimmy-Xuan Shen1,Jason Munro2,Matthew K. Horton2,Kristin Persson2,3
Lawrence Livermore National Laboratory1,Lawrence Berkeley National Laboratory2,University of California, Berkeley3
Jimmy-Xuan Shen1,Jason Munro2,Matthew K. Horton2,Kristin Persson2,3
Lawrence Livermore National Laboratory1,Lawrence Berkeley National Laboratory2,University of California, Berkeley3
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it contains information about all the electrons in the system. With the increasing prevalence of machine-learning tools in materials sciences, a data-rich object like the charge density can be utilized in a wide range of applications. The database presented here provides a modern and user-friendly interface for a large and continuously updated collection of charge densities as part of the Materials Project. In addition to the charge density data, we provide the theory and code for changing the representation of the charge density which should enable more advanced machine-learning studies for the broader community.