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

Kamal Choudhary1, Faical Yannick P Congo1, Tao Liang2

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Summary
This summary is machine-generated.

A new database and online tools systematically evaluate materials properties using classical empirical potentials (FF) and compare them to density functional theory (DFT) and experimental data, aiding materials discovery.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Classical empirical potentials (force fields, FF) are crucial for atomistic simulations like molecular dynamics and Monte Carlo.
  • A lack of systematic evaluation and user-friendly comparison tools hinders the effective use of FF for materials property assessment.
  • Existing methods often lack comprehensive databases for comparing FF performance against established theories and experiments.

Purpose of the Study:

  • To create a comprehensive database and user-friendly interface for evaluating and comparing materials properties derived from empirical potentials.
  • To systematically assess the energetics and elastic properties of various materials using a wide range of FF.
  • To provide a benchmark for FF performance by comparing simulation results with density functional theory (DFT) and experimental data.

Main Methods:

  • Computed energetics and elastic properties for a diverse set of materials (metals, ceramics) using numerous empirical potentials.
  • Compared FF-derived properties against results from density functional theory (DFT) calculations.
  • Validated findings against available experimental data where applicable.

Main Results:

  • Developed a database with 3248 entries (and growing) covering 1471 materials and 116 force fields.
  • Included computational tools for generating convex-hull plots for both DFT and FF calculations.
  • Released the complete database and associated software code for public online access.

Conclusions:

  • The developed resource provides a user-friendly platform for systematic evaluation and comparison of empirical potentials.
  • This initiative facilitates materials design and discovery by offering reliable, accessible data and computational tools.
  • The public release promotes broader adoption and further development in computational materials science.