Temporal Resolution of in situ TEM Limits the Characterization of Catalyst Site Dynamics

Herein are trajectories and sample input files for the manuscript "Temporal Resolution of in situ TEM Limits the Characterization of Catalyst Site Dynamics" [A] TEM_Trajectories.zip: Contains all MD trajectories from simulations of Cun/Cu(111): (1) without, and (2) with CO pressure Note: for (2), in each image, we discriminate the "gas-phase" CO using the method outlined in the Supporting Information ("CO Pressure Estimation") [B] opt.py: For optimizing initial structures with SevenNet [C] OPT.POSCAR: For optimizing initial structures with VASP [D] neb.py: For locating transition states with SevenNet [E] NEB.POSCAR: For locating transition states with VASP [F] md.py: NVT simulation of Cun/Cu(111) [with/without CO pressure] using SevenNet [G] tem.py: For simulating TEM [H] Cun_Cu111_Init.traj: Initial structures of Cun/Cu(111) without CO pressure [I] CO-Cun_Cu111_Init.traj: Initial structures of Cun/Cu(111) with CO pressure