@@ -17,7 +17,7 @@ at = get_atoms(fname)[2]
1717# # Specify a test set
1818testset = []
1919k = 0
20- n_test = 200 # in our paper we have 2000 test data but it makes no huge difference so I just choose 200 here
20+ n_test = 200 # in our paper we have 2000 test data but it makes no huge difference so I choose 200 here for a quick illustration
2121while k< n_test
2222 i = rand (1 : 728 )
2323 j = rand (i+ 1 : 729 )
@@ -71,7 +71,6 @@ for deg in degset
7171 end
7272 rmse_total[nn] = sqrt (rmse_total[nn]/ k)
7373 end
74- @show deg, log10 .(mean (rmse_total))
7574 # To get the correct RMSE
7675 # we should have used the following line in fact
7776 # but they differed just slightly and do not have difference in terms of trend
@@ -159,11 +158,12 @@ for deg in degset
159158end
160159
161160# # Plot
162- plot (degset,log10 .(RMSE_SS),label= " ss" )
163- plot! (degset,log10 .(RMSE_SP),label= " sp" ,color= 2 )
164- plot! (degset,log10 .(RMSE_PS),label= " ps" ,color= 2 ,shape= :circle )
165- plot! (degset,log10 .(RMSE_PP),label= " pp" ,color= 3 ,xlabel= " Maximum degree" ,ylabel= " log10(RMSE) / ev" ,title= " Order 1. Offsite H RMSE" ,size = (600 ,900 ))
166- ylims! (- 3.5 , - 1 )
161+ plt = plot (degset,log10 .(RMSE_SS),label= " ss" ,ls= :dash )
162+ plot! (degset,log10 .(RMSE_SP),label= " sp" ,color= 2 ,shape= :diamond ,ls= :dash )
163+ plot! (degset,log10 .(RMSE_PS),label= " ps" ,color= 2 ,shape= :rect ,ls= :dash )
164+ plot! (degset,log10 .(RMSE_PP),label= " pp" ,color= 4 ,ls= :dash ,xlabel= " Maximum degree" ,ylabel= " log10(RMSE) / ev" ,title= " Order 1. Offsite H RMSE" ,size = (600 ,900 ))
165+ ylims! (- 3.7 , - 1 )
166+ plt
167167
168168
169169# # PS1: I am assuming that nothing beyond the PP blocks is of interest at the current stage
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