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

DOI

<p> </p> <div>The FAIR principles have transformed how computational materials data and workflows are shared, yet existing repositories can only serve pre-computed entries — their coverage is perpetually incomplete and cannot adapt to new questions on demand. We built OptiMat Alloys, a large-language-model-powered conversational agent for multi-principal element alloy exploration, on three pillars: a living database that stores every calculation with provenance, low-barrier accessibility through a web interface that requires zero programming expertise, and built-in uncertainty quantification via cross-potential and cross-configuration validation. By coupling foundational machine-learning interatomic potentials that span nearly the entire periodic table with natural-language interaction, the agent enables targeted, on-demand computation guided by the user's own domain knowledge — extending FAIR from pre-computed repositories to on-demand knowledge generation, and making computational alloy screening accessible to any materials scientist.</div>

Identifier
DOI https://doi.org/10.24435/materialscloud:gn-xk
Related Identifier https://arxiv.org/abs/2604.21850
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:px-dv
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:b4kgx-rtd78
Provenance
Creator Hu, Yang; Turlo, Vladyslav
Publisher Materials Cloud
Contributor Turlo, Vladyslav
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering