Boundary Optimisation Data

The reference and test sets required to build GP potentials of the CO₂-CO₂, CO₂-Ne, CO-Ne, HF-Ne and HF-Na⁺ interactions via sequential design. The final value in each row is the energy in Hartrees, while all preceding values are inverse interatomic distances between atoms on different molecules in Å^-1. The ordering of the distances for each data set is as follows:<br>CO₂-CO₂ - r_oo, r_oc, r_oo, r_oc, r_cc, r_oc, r_oo, r_oc, r_oo CO₂-Ne - r_CNe, r_ONe, r_ONeCO-Ne - r_CNe, r_ONeHF-Ne - r_HNe, r_FNe<br>HF-Na⁺ - r_HNa, r_FNa.<br>All of these data sets follow a Latin hypercube design and were built using the methodology outlined in J. Chem. Phys. <b>147</b>, 161706 (2017) (found at https://aip.scitation.org/doi/full/10.1063/1.4986489).<br><br>