Fitting empirical potentials: Challenges and methodologies

Jackelyn A. Martinez, Dundar E. Yilmaz, Tao Liang, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalReview articlepeer-review

41 Scopus citations


Although fitting potentials for atomic-level simulations is a complex process, there is little literature on the procedures involved. A general methodology for fitting atomic-level simulation method potentials is given, including a strategy for focusing on the specific properties needed to fit particular potential parameters, what to include in the training set, and how to set up an effective cost function. A brief review of optimization strategies is presented along with a discussion of testing and finalizing potential sets. The current capabilities and challenges associated with each step in the procedure are discussed.

Original languageEnglish (US)
Pages (from-to)263-270
Number of pages8
JournalCurrent Opinion in Solid State and Materials Science
Issue number6
StatePublished - Dec 2013

All Science Journal Classification (ASJC) codes

  • General Materials Science


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