IRIS: an agentic eye on symmetry-derived paths and energy landscapes of structural phase transitions
Abstract
Structural phase transitions underpin ferroelectric and multiferroic functionality, but constructing interpretable energy landscapes remains dependent on specialist expertise. Predicting this behaviour rests on Landau free energies expanded in symmetry-adapted order parameters: their coefficients classify a transition, expose the couplings between distortions, set switching paths and barriers, and parametrize phase-field and effective-Hamiltonian models at larger scales. Obtaining these coefficients from first principles means sampling the Born--Oppenheimer energy surface along symmetry-derived structural paths, which requires crystallographic analysis, reliable structure generation and extensive computation, especially for coupled multidimensional order parameters. Here we introduce IRIS, an agentic workflow that converts plain-language requests and crystal structures into symmetry-adapted energy landscapes and fitted Landau energy models. Deterministic gates govern acceptance of structures, calculations and fits, while language models interpret requests and select constrained recovery actions. Applications across six compounds include a six-dimensional BiFeO3 landscape that separates competition between polar and tilt amplitudes from directional locking and ranks homogeneous switching pathways. Controlled replays detected all 53 injected faults; disabling gates allowed 14 silent errors. Four prospective BaTiO3 runs produced fitted landscapes from 96 density-functional calculations in 34 minutes total without intervening human decisions. IRIS makes physical model construction a reusable computational capability and provides a framework for scientific automation grounded in explicit verification.
Related
- Fractionalization-Induced Time-Reversal Symmetry Breaking at Continuous Superconducting Transitions in Low-Symmetry Kondo Lattices
- Organizing transitions and their cascades: Generalized symmetry enforcement in massless flows or Higgs transitions
- Symmetry-Preserving Phase Transitions in AM2Al9 Materials under Pressure
- Nonlinearity-induced Topological Phase Transitions in One-dimensional Systems with Chiral Symmetry: A Real-Space Treatment
- Ginzburg-Landau Theory for Non-Invertible Symmetry-Breaking Transitions
BibTeX
@misc{manna2026iris,
title = {{IRIS: an agentic eye on symmetry-derived paths and energy landscapes of structural phase transitions}},
author = {Sukriti Manna and Sraddha Agrawal and Ramamoorthy Ramesh and Panchapakesan Ganesh and Pierre Darancet and Subramanian K. R. S. Sankaranarayanan},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2611.00761},
eprint = {2611.00761},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2611.00761},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - IRIS: an agentic eye on symmetry-derived paths and energy landscapes of structural phase transitions
AU - Sukriti Manna
AU - Sraddha Agrawal
AU - Ramamoorthy Ramesh
AU - Panchapakesan Ganesh
AU - Pierre Darancet
AU - Subramanian K. R. S. Sankaranarayanan
PY - 2026
DA - 2026/11/01
PB - arXiv
DO - 10.48550/arxiv.2611.00761
UR - https://arxiv.org/abs/2611.00761
AB - Structural phase transitions underpin ferroelectric and multiferroic functionality, but constructing interpretable energy landscapes remains dependent on specialist expertise. Predicting this behaviour rests on Landau free energies expanded in symmetry-adapted order parameters: their coefficients classify a transition, expose the couplings between distortions, set switching paths and barriers, and parametrize phase-field and effective-Hamiltonian models at larger scales. Obtaining these coefficients from first principles means sampling the Born--Oppenheimer energy surface along symmetry-derived structural paths, which requires crystallographic analysis, reliable structure generation and extensive computation, especially for coupled multidimensional order parameters. Here we introduce IRIS, an agentic workflow that converts plain-language requests and crystal structures into symmetry-adapted energy landscapes and fitted Landau energy models. Deterministic gates govern acceptance of structures, calculations and fits, while language models interpret requests and select constrained recovery actions. Applications across six compounds include a six-dimensional BiFeO_3 landscape that separates competition between polar and tilt amplitudes from directional locking and ranks homogeneous switching pathways. Controlled replays detected all 53 injected faults; disabling gates allowed 14 silent errors. Four prospective BaTiO_3 runs produced fitted landscapes from 96 density-functional calculations in 34 minutes total without intervening human decisions. IRIS makes physical model construction a reusable computational capability and provides a framework for scientific automation grounded in explicit verification.
ER -