TY - JOUR
T1 - Fitting empirical potentials
T2 - Challenges and methodologies
AU - Martinez, Jackelyn A.
AU - Yilmaz, Dundar
AU - Liang, Tao
AU - Sinnott, Susan B.
AU - Phillpot, Simon R.
PY - 2013/1/1
Y1 - 2013/1/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cossms.2013.09.001
DO - 10.1016/j.cossms.2013.09.001
M3 - Review article
AN - SCOPUS:84889247872
VL - 17
SP - 263
EP - 270
JO - Current Opinion in Solid State and Materials Science
JF - Current Opinion in Solid State and Materials Science
SN - 1359-0286
IS - 6
ER -