PES file

The following file PES.dat is the dataset used in the GP, NN, and KRR examples. To follow along with the examples copy it (with the copy button) and paste it by itself into a file PES.dat in the same directory of your file input.dat or input.py.

r0,r1,r2,r3,r4,r5,r6,r7,r8,r9,r10,r11,r12,r13,r14,E
0.107393696300,1.511209005600,0.958000000000,0.960000000000,0.960000000000,0.965000000000,4.000000000000,4.358877312500,4.421347611400,4.963684516800,5.230357990000,5.312408594200,5.375381443600,5.694425695800,5.744200549400,-148.80832244761734
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