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

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields