Data from: Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface

Classical empirical potentials/force-fields (FF) provide atomistic
insights into material phenomena through molecular dynamics and Monte
Carlo simulations. Despite their wide applicability, a systematic
evaluation of materials properties using such potentials and, especially,
an easy-to-use user-interface for their comparison is still lacking. To
address this deficiency, we computed energetics and elastic properties of
variety of materials such as metals and ceramics using a wide range of
empirical potentials and compared them to density functional theory (DFT)
as well as to experimental data, where available. The database currently
consists of 3248 entries including energetics and elastic property
calculations, and it is still increasing. We also include computational
tools for convex-hull plots for DFT and FF calculations. The data covers
1471 materials and 116 force-fields. A major feature of this database is
that the web interface offers easy look up tables to compare at a glance
the results from different potentials (for the same system). In addition,
both the complete database and the software coding used in the process
have been released for public use online (presently at
http://www.ctcms.nist.gov/~knc6/periodic.html) in a user-friendly way
designed to enable further material design and discovery.