SHNITSEL

SHNITSEL Datasets



Below you will find links to the datasheets for the dynamic data included in SHNITSEL. These were parsed from SHARC and NewtonX trajectory surface hopping outputs and generated using the shnitsel.dynamic module of the SHNITSEL Python package.



A01

dynamic

Surface Hopping trajectory ensemble (#338 trajectories)

A02

dynamic

Surface Hopping trajectory ensemble (#408 trajectories)

A03

dynamic

Surface Hopping trajectory ensemble (#58 trajectories)

I01

dynamic

Surface Hopping trajectory ensemble (#200 trajectories)

R02

dynamic (a)

Surface Hopping trajectory ensemble (#118 trajectories)

R02

dynamic (b)

Surface Hopping trajectory ensemble (#18 trajectories)



Publications with Surface Hopping Datasets



A01-A03

S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. Gonzalez, J. Westermayr
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Chem. Sci. 2024 , DOI: 10.1039/D4SC04164J



R02

I. Polyak, L. Hutton, R. Crespo-Otero, M. Barbatti, P. J. Knowles
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping
Journal of Chemical Theory and Computation 2019 , 15  (7) , 3929-3940 , DOI: 10.1021/acs.jctc.9b00396



I01

J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
Machine learning enables long time scale molecular photodynamics simulations
Chem. Sci. 2019 , 150 , 8100-8107 , DOI: 10.1039/C9SC01742