And welcome to my GitHub profile π
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Paul Scherrer Institute
- Villigen
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sklwrap
sklwrap PublicSome wrapper functions to quickly use and evaluate sklearn predictors.
Python
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astronvim_config
astronvim_config Public templateForked from AstroNvim/user_example
AstroNvim configuration.
Lua
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basf/precomplex_generator
basf/precomplex_generator PublicThe precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
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LopezGroup-ICIQ/aiida-cattools
LopezGroup-ICIQ/aiida-cattools PublicAiiDA tools for use in the computational heterogeneous catalysis group of Prof. Nuria Lopez at the Institute of Chemical Research of Catalonia (ICIQ).
Python
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