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. 2023 Sep 18;3:81. Originally published 2023 May 16. [Version 2] doi: 10.12688/openreseurope.15789.2

Figure 2. The relationship between the number of radial basis functions and the resolution of each neighbourhood shell in water.

Figure 2.

a) The different atomic shells present in the ice dataset. b) The convergence of the GFRE for an incremental change in the number of basis functions normalised by the numerical accuracy of the linear system solver. The numerical accuracy of the solver is determined by computing the GFRE for the identity relation for 100 basis functions. c) The number of basis functions required to resolve up to the n th neighbour shell.