Quoll.jl (Quantum Operator Learning Library) is a Julia package for utilising and developing data workflows between machine learning and electronic structure packages.
Key Features
- Quantum Operator Format Conversion: Read in quantum operators from electronic structure and convert them to other formats suitable for postprocessing or machine learning, and vice versa
- Basis Transformation: Transform the underlying basis set of quantum operators, including core-orbital projection and fourier transform
- Data Postprocessing: Perform analysis on quantum operators, including calculation of electronic band structures, evaluation of machine learning metrics, and visualisation