Dataset supporting arxiv and JCP paper. The electronic structure calculations were done using the FermiONs++ package from the Ochsenfeld group. The calculations to generate the translational eigenstates and wavefunction distances were done using an in-house Python code.

The data required to generate the tables and figures for the paper, alongside bash and python scripts to generate the PES are found in this directory. This is structured as follows:

• coords.txt Text file containing the input training coordinates for the Gaussian Process.

• results__ccpvz.txt Method is mp2 or rpa. Basis is t/q/5. Outfile generated by FermiONS, with energies indexed as given by coords.txt

• extract_FermiONS_energies.bash Bash script to parse FermiONS results files, and extract only the energies.

• _ccpvz.dat Method is mp2 or rpa. Basis is t/q/5. Energies as indexed by coords.txt, parsed from the bash script.

• generate_cbs_energies.py Python script to CBS extrapolate the SCF and correlation energies from mp2/rpa data.

• HeC60_4DCBS.dat Data file containing coords and corresponding CBS energies for multiple electronic structure methods.

• HeC60_PES.py Python script to generate the potential from a Gaussian Process.

• HeC60_4D.npz data is energies/PES/PES_confidence_interval. Numpy compressed file containing the translational energies/PES data/PES confidence interval data. He3 and He4 energies in different files.

• mp2_kernels_.txt Moment is mean or confidence_interval. Text file containing the lower and upper bound of the specified MP2 PES for multiple choices of kernels.

• hellinger_distances_1d.txt Text file containing the Hellinger distances from each electronic structure method to the 1D.

• electronic_structure_distances_<angular_momentum>.txt Angular momentum is s/p/d/f. Text file containing the matrix of Hellinger distances between electronic strucutre methods for one of the specified near degenerate set of nuclear orbitals.

• plot_figures_for_paper.py Python script to generate the figures. There is 1 main function which takes the figure number and a boolean as to whether it is in the SI. The rest of the script is helper functions.

• C60_.xyz Method is mp2/rpa. xyz file of the C60 at the equilibrium cage radius of He@C60 predicted by the electronic structure method.

• isosurface<angular_momentum>.cube Method is mp2/rpa. Angular momentum is s/p/d/f. Cube file containing the wavefunction data for one of the specified near degenerate set of nuclear orbitals.