Table 4. Subfiles and their descriptions for ARPES simulation of each molecule.

Filename	Sample	Index K	Number of C atoms	Edge structure	Description
K1AMC	PAH	1	42	Armchair	ARPES simulation set for 42 C-atom PAHs with armchair edge
K2AMC	PAH	2	114	Armchair	ARPES simulation set for 114 C-atom PAHs with armchair edge
K3AMC	PAH	3	222	Armchair	ARPES simulation set for 222 C-atom PAHs with armchair edge
K4AMC	PAH	4	366	Armchair	ARPES simulation set for 366 C-atom PAHs with armchair edge
K6AMC	PAH	6	762	Armchair	ARPES simulation set for 762 C-atom PAHs with armchair edge
HOPG	PAH	6	762	Armchair	ARPES simulation set for K6AMC averaged over ɸ
HOPGtilt	PAH	6	762	Armchair	ARPES simulation set for HOPG with ɸtilt = 6°
K1ZIG	PAH	1	24	Zigzag	ARPES simulation set for 24 C-atom PAHs with zigzag edge
K3ZIG	PAH	3	96	Zigzag	ARPES simulation set for 96 C-atom PAHs with zigzag edge
K5ZIG	PAH	5	216	Zigzag	ARPES simulation set for 216 C-atom PAHs with zigzag edge
K7ZIG	PAH	7	384	Zigzag	ARPES simulation set for 384 C-atom PAHs with zigzag edge
K11ZIG	PAH	11	864	Zigzag	ARPES simulation set for 864 C-atom PAHs with zigzag edge
BP	BP	‘	278 (P)	‘	ARPES simulation set for 278 atoms of black phosphorus