Group Code
This page contains the documentation of the tested and maintained code from our group. This code is meant to be easy to access and to work with for others. If anything does not work or is unclear, please raise an issue on the corresponding GitHub repositories.
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Quantum Alchemy Methods
Computationally transform one system or molecule into another.
- Multi-variate Taylor polynomials
- Analytic derivatives for quantum chemistry
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Chemical Space Methods
Explore the infinite molecular universe without visiting every molecule.
- Sample molecules uniformly from a space
- Estimate number of molecules in seconds
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Compute Queue
Distribute tasks over several data centers automatically.
- Supports millions of tasks
- Takes pure python functions