where k r , r 0 , k θ , θ 0 , V 1-4 , q i , ij and σ ij are force field parameters to be derived. QUBEKit can take as input most industry-standard molecule formats, such as a SMILES string, or pdb or mol2 file. Initial parameters may be generated from the Open Force Field toolkit, Antechamber, or a supplied XML file. From there, multiple conformers of the molecule coordinates are generated and used in a fast but basic optimisation via TorchANI, 50 XTB 51