LatticeMind: A Validation-Gated Agentic Framework for Density Functional Theory Workflows

arXiv:2610.26869 · cond-mat.mtrl-sci, cs.LG, physics.comp-ph, quant-ph · Submitted 2026-07-19 · Read on arXiv

cond-mat.mtrl-sci, cs.LG, physics.comp-ph, quant-ph

Submitted: 2026-07-19

Updated: 2026-07-19

Comments: 26 pages, 12 figures, and 12 tables, including Supplemental Material. Prepared for submission to PRX Intelligence

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Agentic Framework — 1× in this paper · explained in 6 episodes

Related papers

• Mode-selective electron-phonon coupling drives charge density waves in the kagome metals YRu 3 Si 2 and LaRu 3 Si 2
• Restoring the Surface Magnetic Gap in MnBi 2 Te 4
• ATLAS: A Foundation Neural Sampler for Amorphous Materials
• A Generalizable Machine Learning Framework for Half-Heusler Thermoelectrics
• Nonlinear dynamics in magnonic Fabry-P' e rot resonators: Low-power neuron-like activation and transmission suppression
• AES-Debye: an Accurate, Efficient, and Scalable Engine for Debye Scattering Calculations