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. 2023 Jun 8;19(12):3509–3525. doi: 10.1021/acs.jctc.3c00279

Table 1. All Combinations of the Listed Parameters Were Applied for Radial and Angular eeACSFs, Respectivelya.

Radial eeACSFs
Hrad 1, n, m, n, m
ηrad–2 0, 0.010702, 0.023348, 0.044203,
  0.066118, 0.104168, 0.180285,
  0.370959, 1.115414
Angular eeACSFs
Hang 1, n, m, n, m
ηang–2 0.011238, 0.090144
λ –1, 1
ξ 1, 2.409421, 9.996864
a

The cutoff radius was set to Rc = 12 Å for all eeACSFs. γ = ±1 was used except for Hang = 1, where only γ = 1 was applied.