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

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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 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. 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.

Original languageEnglish (US)
Article number160125
JournalScientific Data
Volume4
DOIs
StatePublished - Jan 31 2017

All Science Journal Classification (ASJC) codes

  • Statistics and Probability
  • Information Systems
  • Education
  • Computer Science Applications
  • Statistics, Probability and Uncertainty
  • Library and Information Sciences

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