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

Kamal Choudhary, Faical Yannick P. Congo, Tao Liang, Chandler Becker, Richard G. Hennig & Francesca Tavazza
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)...
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