Interactive Leaderboard for Requesting and Tracking Expensive Calculations of Optional Properties across a Database of Materials
2017-01-27T19:04:24Z (GMT) by
Databases of crystalline compounds typically have core properties such as relaxed structure, energy of formation, etc. pre-computed and available to users. However, additional material properties such as full elastic tensor, band structure, etc. may be both not of interest to all users of the database and computationally expensive to determine. Furthermore, researchers interested in such properties may only be interested in their values for specific compounds or chemistries. To crowdsource prioritization of optional-property calculations, we built an interactive leaderboard that serves as a gateway to our cyberinfrastructure (CI) for queuing jobs and dynamically reassigning job priorities. Users browse an ordered list of queued jobs, filter by chemistry for materials that are missing the property of interest, vote on existing or new jobs, and receive email notification when voted-on material properties are online. Here we will detail the use case of full elastic tensor calculations for the Materials Project, though the leaderboard interface can be run as a standalone web service and customized for contexts other than computational materials science.