An electronic design automation tool includes an application program interface API. The API includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, and a procedure to determine whether the device scale parameters extracted from the results lie within a specified range of the stored information for the material. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space. Additional procedures include a first atomistic scale procedure to produce a set of preliminary configurations for the specified material, and a second atomistic scale procedure that utilizes DFT computations to refine the preliminary configurations and to produce the parameter set using refined configurations. The procedures include a procedure that utilizes DFT computations to parameterize the force field computations.