Properties can be interpolated, for example the interpolation of energies leads to PE surfaces. Once the important areas of the conformational space are sampled, training of the fitting algorithm and the actual evaluation of the surfaces requires orders of magnitude less computational time than electronic-structure calculations. The Workflow engine provides a toolbox for analysis methods and task sequences. Custom workflows can be easily developed by combining existing modules or adding functionality in a modular approach. This makes PySurf an excellent development platform for data scientific approaches in computational chemistry.