Surface Hopping Datasets
Below you will find links to the datasheets for the dynamic data included in shnitsel-data. These were parsed from SHARC and Newton-X trajectory surface hopping outputs and generated using shnitsel-tools.
SHNITSEL-DATA
... is a compilation of surface hopping datasets that offers high-quality quantum chemical data (e.g. energies, forces, nonadiabatic couplings) of photochemical reactions; ideal for benchmarking and machine learning applications.
... is a compilation of surface hopping datasets that offers high-quality quantum chemical data (e.g. energies, forces, nonadiabatic couplings) of photochemical reactions; ideal for benchmarking and machine learning applications.