2026-05-25T11:12:26Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:b4kgx-rtd78 2026-04-30T13:26:06Z openaire_data community-mcarchive

Turlo, Vladyslav Hu, Yang Turlo, Vladyslav 2026-04-30 <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> application/zip text/plain https://doi.org/10.24435/materialscloud:gn-xk oai:materialscloud.org:b4kgx-rtd78 mcid:2026.94 eng Materials Cloud https://arxiv.org/abs/2604.21850 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:px-dv info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode FAIR principle LLM agent materials informatics multi-principal element alloys universal machine learning potentials OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agent info:eu-repo/semantics/other