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shnitsel/README.md

SHNITSEL

Surface Hopping Nested Instances Training Set for Excited-state Learning

SHNITSEL is a curated platform for to support the entire lifecycle of surface hopping data upon data generation, namely data collection, management, storage, processing, analysis and visualization.

Website


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.

shnitsel-tools


... is an integrated Python software package for the streamlined collection, managment, processing, analysis and visualization of surface hopping data.
DOI shnitsel.github.io/molecules/ Github shnitsel.github.io/tools/

Contributions welcome!

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  1. contribute contribute Public

  2. shnitsel-tools shnitsel-tools Public

    Code and tools for parsing, analyzing, and visualizing data from static and dynamic calculations in SHARC and Newton-X format.

    Jupyter Notebook 1 4