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arXiv · 2604.21850

OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent

Yang Hu·Vladyslav Turlo
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Abstract

The FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad coverage is perpetually incomplete and cannot adapt to new questions on demand. To address these challenges, we present OptiMat Alloys, a large language model-powered conversational agent for multi-principal element alloy exploration built on three pillars: a living database that stores every calculation with provenance, low-barrier accessibility through a web interface requiring zero programming expertise, and built-in uncertainty quantification via cross-potential and cross-configuration validation. Coupling foundational machine learning interatomic potentials covering near-all periodic table of elements with natural-language interaction, OptiMat Alloys enables targeted, on-demand computation guided by the user's domain knowledge-extending FAIR from pre-computed repositories to on-demand knowledge generation and making computational alloy screening accessible to any materials scientist.

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Yang Hu, Vladyslav Turlo. 2026-04-23. OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent. https://arxiv.org/abs/2604.21850

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