DSKO: dancing through DFTB parameterization

Density Functional Tight-Binding (DFTB) offers a computationally efficient alternative to {\em ab initio} methods, bridging between the accuracy of DFT and the speed of semiempirical models. The approximate nature of DFTB makes its reliability highly dependent on parameter quality though. While recent advancements have significantly improved the parametrization of the so-called repulsive potential, the parametrization of the electronic part of the DFTB interaction remains relatively simplistic and underdeveloped. We present our in-house DFTB Slater-Koster Optimizer (DSKO), a novel framework that aims at producing accurate and transferable electronic parameter sets under rigorous physical constraints. Incorporating robust optimization algorithms and physics-informed loss functions, DSKO generates DFTB electronic parameters that yield electronic properties, such as density of states and band structures, closely matching DFT reference data. The versatility of DSKO facilitates the wide application of DFTB to materials science challenges, paving the way for routine high-fidelity semiempirical simulations.