Research Data Supporting "Nuclear Wavefunctions of Dispersion Bound Systems: Endohedral Eigenstates of Endofullerenes"

This is the root directory containing data files, bash scripts, and Python scripts to generate the data for the tables and figures in my PhD thesis, titled "Nuclear Wavefunctions of Dispersion Bound Systems: Endohedral Eigenstates of Endofullerenes". This thesis was submitted in September 2024, with corrections (no additional calculations) approved in December 2024. The electronic structure data is provided raw, as outputs from FermiONs++ and FHI-aims. The machine learned PESs are constructed from Python scripts. These are then used to calculate the nuclear eigenstates, which is achieved using a self written library, "EPEE" available on GitLab at https://gitlab.developers.cam.ac.uk/ksp31/epee. Author: Kripa Panchagnula Date: January 2025 To run the machine learning, nuclear diagonalisation, and plotting scripts the "thesis_calcs" branch (commit SHA: 100d79600aae7668d4ceaeafc6274a89f019283c) or "main" branch (commit SHA: 4e4d677f609028710fbc8e4f48dc4895543340db) of EPEE is required alongside NumPy, SciPy, scikit-learn, matplotlib and the "development" branch of QSym2 from https://qsym2.dev/. Any Python script importing from src is referring to the EPEE library. Each Python script must be run from within its containing directory. The data is separated into the following folders: - background/ This folder contains a Python script to generate figures for Chapters 1-3. - He@C60/ This folder contains electronic structure data from FermiONs++ with Python scripts to generate data for Chapter 4. - X@C70/ This folder contains Python scripts to generate data for Chapter 5. - Ne@C70/ This folder contains electronic structure data from FermiONs++ and FHI-aims with Python scripts to generate data for Chapter 6. - H2@C70/ This folder contains Python scripts to generate data for Chapter 7. - peapods/ This folder contains Python scripts to generate data for Chapter 8. Each folder contains its own README, with more details about its structure. File types include text files (.txt, .dat, .cube), scripts (.bash, .py) and NumPy compressed data files (.npz).