A dataset was prepared of 1,225 experimental NFA/donor devices obtained from literature. This data set contains V OC , J SC , FF, PCE, and, when available, λ max in solution or film, optical bandgap, ionization energy, and electron affinity. For computational calculations, all side chains are shortened to ethyl group to reduce the computational cost. However once the side chains are reduced for computational efficiency, many NFAs or donors have the same structures. The dataset was filtered so as to have unique structure donor/acceptor pairs, and the material with the highest PCE for a given structure is selected. The filtered data set with unique structures contained 1,001 pairs consisting of 605 unique acceptors and 214 unique donors. Two molecules resulted in errors during calculations, resulting in a final dataset of 999 pairs for model development. Polymer donors were represented as hex-amers and polymer acceptors were represented as dimers.