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

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.

SUBMITTER: Choudhary K

PROVIDER: S-EPMC5283064 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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

Choudhary Kamal K Congo Faical Yannick P FY Liang Tao T Becker Chandler C Hennig Richard G RG Tavazza Francesca F

Scientific data 20170131

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 empiri ...[more]

PMID: 28140407

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Dataset Information

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

Publications

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

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