  Interatomic potentials (IPs) are reduced-order models for calculating the
potential energy of a system of atoms given their positions in space and
species. IPs treat atoms as classical particles without explicitly modeling
electrons and thus are computationally far less expensive than first-principles
methods, enabling molecular simulations of significantly larger systems over
longer times. Developing an IP is a complex iterative process involving
multiple steps: assembling a training set, designing a functional form,
optimizing the function parameters, testing model quality, and deployment to
molecular simulation packages. This paper introduces the KIM-based
learning-integrated fitting framework (KLIFF), a package that facilitates the
entire IP development process. KLIFF supports both physics-based and machine
learning IPs. It adopts a modular approach whereby various components in the
fitting process, such as atomic environment descriptors, functional forms, loss
functions, optimizers, quality analyzers, and so on, work seamlessly with each
other. This provides a flexible framework for the rapid design of new IP forms.
Trained IPs are compatible with the Knowledgebase of Interatomic Models (KIM)
application programming interface (API) and can be readily used in major
materials simulation packages compatible with KIM, including ASE, DL_POLY,
GULP, LAMMPS, and QC. KLIFF is written in Python with computationally intensive
components implemented in C++. It is parallelized over data and supports both
shared-memory multicore desktop machines and high-performance distributed
memory computing clusters. We demonstrate the use of KLIFF by fitting a
physics-based Stillinger--Weber potential and a machine learning neural network
potential for silicon. The KLIFF package, together with its documentation, is
publicly available at: https://github.com/openkim/kliff.

Materials Science