Supplementary Material: Discovering the Building Blocks of Atomistic Systems
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چکیده
The length of SOAP vectors is determined by a radial basis cutoff nmax and an angular basis (spherical harmonic) cutoff lmax. We tuned the SOAP parameters to produce the best predictive results for GB energy using a grid search over radial cutoff values from 3.5 : 0.5 : 6.0 (from next-nearest neighbor shell up to fifth-nearest neighbors), lmax ∈ [8, 20], and nmax ∈ [8, 20]. The best performance of the ASR machine learning was obtained for cutoff of 5Å and lmax = 18 with nmax = 18. The same parameters were used for all other results of this work. Once the smallest features in the overlap of atomic environments have been resolved, increasing the values for lmax and nmax does not improve performance, but does incur additional computational cost.
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تاریخ انتشار 2017