  In this work, we present an open access database for surface and
vacancy-formation energies using classical force-fields (FFs). These quantities
are essential in understanding diffusion behavior, nanoparticle formation and
catalytic activities. FFs are often designed for a specific application, hence,
this database allows the user to understand whether a FF is suitable for
investigating particular defect and surface-related material properties. The FF
results are compared to density functional theory and experimental data
whenever applicable for validation. At present, we have 17,506 surface energies
and 1,000 vacancy formation energies calculation in our database and the
database is still growing. All the data generated, and the computational tools
used, are shared publicly at the following websites
https://www.ctcms.nist.gov/~knc6/periodic.html, https://jarvis.nist.gov and
https://github.com/usnistgov/jarvis . Approximations used during the
high-throughput calculations are clearly mentioned. Using some of the example
cases, we show how our data can be used to directly compare different FFs for a
material and to interpret experimental findings such as using Wulff
construction for predicting equilibrium shape of nanoparticles. Similarly, the
vacancy formation energies data can be useful in understanding diffusion
related properties.
