The development of interatomic models requires a scientific workflow which combines a wide range of different tools and utilities. It typically starts with the generation of atomistic structures, continues with the evaluation of these structures with an ab-initio reference method like density functional theory (DFT), the fitting of the interatomic model and finally the validation of the resulting model. To maintain the provenance of the individual steps in this workflow and guarantee the reproducibility of the development process of interatomic potentials, we developed pyiron an integrated development environment (IDE)[1,2] for the development and assessment of interatomic models. Rather than implementing its own DFT simulation code or interatomic model fitting code, the pyiron IDE combines existing codes developed in the community and provides one unified high-level interface to access these codes in an generic way. We present a workflow which combines the VASP DFT simulation code, the FitSNAP fitting code for interatomic models and the LAMMPS molecular dynamics to develop an interatomic model and validate it. The aim of this abstraction is to further automate the process of developing an interatomic model beyond just the fitting process.
: J. Janssen, et al., Comp. Mat. Sci. 161 (2019)