Interface Structure Data Bank

Following the example of the protein structure data bank, we introduce an interface structure databank (ISDB). The ISDB is a web-based databank that allows researchers to easily share equilibrium interface structures that they have created. The databank is intended to serve those who are presently involved in both the generation of atomic interface structures and/or those interested in the characterization of interface properties. It is envisioned that the databank will lower the overhead required for new research groups to join the ongoing characterization campaign as they will be able to simply download structures and begin characterizing, rather than spending time to generate structures that have been generated previously by other researchers. Ultimately, by minimizing overlap in effort and catalyzing new interface characterization research, the databank will hopefully lead to increased understanding and discovery.

The ISDB went online in the Spring of 2012. Initial atomic structure contributions have been from Sansoz and Molinari (2005), Coffman et al. (2008), Yamakov et al. (2005) and ourselves (2011). Currently, the content of the databank is intended to grow via two methods: 1) the uploading of structures from researchers in the community, 2) a continuous uploading of structures that we are generating using automated construction algorithms that utilize spare cycles on our local computing cluster. All structures are freely available to download in the LAMMPS dump file format. We ask that publications resulting from downloaded structures cite the original authors that created the utilized structures.

Reference: N.A. Erwin, E.I. Wang, A. Osysko, and D.H. Warner. A continuously growing web-based interface structure databank. Modeling and Simulation in Materials Science and Engineering, Volume 20, Issue 5, 2012.