This was part of Machine Learning Force Fields

Pyiron: workflows for the development and assessment of interatomic potentials

Jan Janssen, Max-Planck-Institut für Eisenforschung GmbH

Monday, April 8, 2024



Slides
Abstract: The development of interatomic potentials 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 potential and finally the validation of the resulting potential. 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 potentials. Rather than implementing its own DFT simulation code or interatomic potential 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 potentials and the LAMMPS molecular dynamics to develop an interatomic potential and validate it. The aim of this abstraction is to further automate the process of developing an interatomic potential beyond just the fitting process.    [1]: http://pyiron.org [2]: J. Janssen, et al., Comp. Mat. Sci. 161 (2019)