An Extendable Cloud-Native Alloy Property Explorer

TL;DR

The paper introduces APEX, an open-source, cloud-native platform that streamlines materials property calculations and interatomic potential development, supporting AI-driven materials research for both experts and non-specialists.

Contribution

It presents APEX, a novel extendable platform that integrates atomistic simulation tools with user-friendly features to accelerate materials property evaluation and interatomic potential optimization.

Findings

APEX enables rapid materials property calculations.

APEX supports diverse atomistic simulation methodologies.

APEX is accessible to both experts and non-specialists.

Abstract

The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of accurate descriptions of atomic bonding through various forms of interatomic potentials. We present an efficient, robust platform for calculating materials properties, i.e., APEX, the Alloy Property Explorer. APEX enables the rapid evolution of interatomic potential development and optimization, which is of particular importance in fine-tuning new classes of general AI-based foundation models to forms that are readily applicable to impacting materials development. APEX is an open-source, extendable, and cloud-native platform for material property calculations using a range of atomistic simulation methodologies that effectively manages diverse computational resources and is built upon user-friendly features including automatic results visualization, web-based platforms and NoSQL database client. It is designed for expert and non-specialist users, lowers the barrier to entry for interdisciplinary research within the "AI for Materials" framework. We describe the foundation and use of APEX, as well as provide an example of its application to properties of titanium for a wide-range of bonding descriptions.