A user provides a PXRD pattern as input. These patterns contain background noise, which can be automatically detected and subtracted using scripts available in JARVIS-Tools. As a first option, the spectrum can be matched with structures from atomic structure databases, such as those in JDFT or similar databases, based on simulated XRD patterns using cosine similarity or other metrics. A web application for this option is available at the JARVIS-XRD website (). This process can predict the top candidates for the input XRD pattern. However, if the XRD patterns are complex or if the material does not exist in the current databases, the second option can be employed as follows. There are multiple scenarios: the user might (1) not know the constituent chemical elements at all, (