A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework

TL;DR

PRAPs is a software package that automates the training of moment tensor potentials for accurate and robust interatomic modeling, enhancing crystal structure prediction and other materials simulations.

Contribution

It introduces an automated workflow for training MTPs with active learning, and provides utilities to improve integration with MLIP, expanding applications beyond crystal prediction.

Findings

Developed two types of potentials: Robust and Accurate.

Enabled efficient training of interatomic potentials with active learning.

Facilitated workflows with new Python utilities.

Abstract

We present the Plan for Robust and Accurate Potentials (PRAPs), a software package for training and using moment tensor potentials (MTPs) in concert with the Machine Learned Interatomic Potentials (MLIP) software package. PRAPs provides an automated workflow to train MTPs using active learning procedures, and a variety of utilities to ease and improve workflows when utilizing the MLIP software. PRAPs was originally developed in the context of crystal structure prediction, in which one calculates convex hulls and predicts low energy metastable and thermodynamically stable structures, but the potentials PRAPs develops are not limited to such applications. PRAPs produces two potentials, one capable of rough estimates of the energies, forces and stresses of almost any chemical structure in the specified compositional space -- the Robust Potential -- and a second potential intended to provide more accurate descriptions of ground state and metastable structures -- the Accurate Potential. We also present a Python library, mliputils, designed to assist users in working with the chemical structural files used by the MLIP package.