LAMMPS AGNI potential for Al developed by Botu et al. (2017) v000

Ronald E. Miller
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (1) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach wherein the vectorial force on an atom is computed directly from its environment. Here, we discuss the multistep workflow required for their construction, which begins with generating diverse reference atomic environments and force data, choosing a numerical representation for the atomic environments,...
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