Research Data Supporting "Translational Eigenstates of He@C60 from four-dimensional ab initio Potential Energy Surfaces interpolated using Gaussian Process Regression"

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_<method>_ccpv<basis>z.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.

- <method>_ccpv<basis>z.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<data>.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_<moment>.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_<method>.xyz
Method is mp2/rpa. xyz file of the C60 at the equilibrium cage radius of He@C60 predicted by
the electronic structure method.

- <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.

本数据集支持arXiv和JCP论文。电子结构计算采用Ochsenfeld小组的FermiONs++软件包完成。生成平移本征态和波函数距离的计算是通过内部编写的Python代码实现的。

所需生成论文表格和图形的数据，以及用于生成势能面的bash和Python脚本均存储在本目录中。其结构如下所示：

- coords.txt
包含高斯过程输入训练坐标的文本文件。

- results_<方法>_ccpv<basis>z.txt
方法为mp2或rpa，基组为t/q/5。由FermiONS生成的输出文件，能量索引按coords.txt中给出的顺序排列。

- extract_FermiONS_energies.bash
解析FermiONS结果文件的Bash脚本，仅提取能量。

- <方法>_ccpv<basis>z.dat
方法为mp2或rpa，基组为t/q/5。能量按coords.txt中的索引排序，由bash脚本解析。

- generate_cbs_energies.py
用于从mp2/rpa数据中外推CBS的SCF和关联能量的Python脚本。

- HeC60_4DCBS.dat
包含坐标和相应CBS能量的数据文件，涉及多种电子结构方法。

- HeC60_PES.py
生成高斯过程势能的Python脚本。

- HeC60_4D<data>.npz
data为energies/PES/PES_confidence_interval。Numpy压缩文件，包含平移能量/PES数据/PES置信区间数据。He3和He4能量存储在不同的文件中。

- mp2_kernels_<moment>.txt
比量为mean或confidence_interval。文本文件，包含指定MP2 PES的下限和上限，针对多种核函数的选择。

- hellinger_distances_1d.txt
包含每个电子结构方法到1D的Hellinger距离的文本文件。

- electronic_structure_distances_<angular_momentum>.txt
角动量为s/p/d/f。包含电子结构方法之间Hellinger距离矩阵的文本文件，针对指定的一组近似简并核轨道。

- plot_figures_for_paper.py
生成图形的Python脚本。其中有一个主要函数，它接受图形编号和一个布尔值，表示它是否为补充材料中的图形。其余脚本为辅助函数。

- C60_<方法>.xyz
方法为mp2/rpa。C60在由电子结构方法预测的He@C60平衡笼半径处的xyz文件。

- <方法>_isosurface_<angular_momentum>.cube
方法为mp2/rpa，角动量为s/p/d/f。包含指定近似简并核轨道波函数数据的立方文件。