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

Published

Author(s)

Kamal Choudhary, Faical Y. Congo, Chandler A. Becker, Francesca M. Tavazza

Abstract

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 3128 entries including energetics and elastic property calculations, and it is still increasing. We also elaborate the 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.
Citation
Scientific Data

Keywords

interatomic potentials, force-fields, automation, JARVIS
Created January 31, 2017, Updated March 20, 2017