# Kinetics of orbital ordering in cooperative Jahn-Teller models: Machine-learning enabled large-scale simulations

arXiv: https://arxiv.org/abs/2405.14776 · HTML: https://mlsanity.com/paper/2405.14776/

## Key facts

- Cited by 9 papers in the map (data through 14 Oct 2026).
- Builds on 13 of its 94 references that are in the map.
- First posted on arXiv 23 May 2024.

## Builds on (most cited first, 13 of 13)

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Automatic differentiation in machine learning: a survey](https://mlsanity.com/paper/1502.05767/) (2015)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [Continuously Differentiable Exponential Linear Units](https://mlsanity.com/paper/1704.07483/) (2017)
- [DScribe: Library of Descriptors for Machine Learning in Materials Science](https://mlsanity.com/paper/1904.08875/) (2019)
- [Machine learning dynamics of phase separation in correlated electron magnets](https://mlsanity.com/paper/2006.04205/) (2020)
- [Anomalous phase separation dynamics in a correlated electron system: machine-learning enabled large-scale kinetic Monte Carlo simulations](https://mlsanity.com/paper/2105.13304/) (2021)
- [Machine learning electron correlation in a disordered medium](https://mlsanity.com/paper/1810.02323/) (2018)
- [Machine learning nonequilibrium electron forces for adiabatic spin dynamics](https://mlsanity.com/paper/2112.12124/) (2021)
- [Descriptors for Machine Learning Model of Generalized Force Field in Condensed Matter Systems](https://mlsanity.com/paper/2201.00798/) (2022)
- [Machine learning for phase ordering dynamics of charge density waves](https://mlsanity.com/paper/2303.03493/) (2023)
- [Machine learning predictions for local electronic properties of disordered correlated electron systems](https://mlsanity.com/paper/2204.05967/) (2022)

## Built on by (most cited first, 9 of 9)

- [Machine-learning force-field models for dynamical simulations of metallic magnets](https://mlsanity.com/paper/2602.18213/) (2026)
- [Equivariant Neural Networks for Force-Field Models of Lattice Systems](https://mlsanity.com/paper/2601.04104/) (2026)
- [Graph Neural Networks in the Wilson Loop Representation of Abelian Lattice Gauge Theories](https://mlsanity.com/paper/2605.03901/) (2026)
- [Machine learning nonequilibrium phase transitions in charge-density wave insulators](https://mlsanity.com/paper/2601.07583/) (2026)
- [Graph neural network force fields for adiabatic dynamics of lattice Hamiltonians](https://mlsanity.com/paper/2603.02039/) (2026)
- [Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems](https://mlsanity.com/paper/2604.11513/) (2026)
- [Enhanced coarsening of charge density waves induced by electron correlation: Machine-learning enabled large-scale dynamical simulations](https://mlsanity.com/paper/2412.21072/) (2024)
- [Learning Degenerate Manifolds of Frustrated Magnets with Boltzmann Machines](https://mlsanity.com/paper/2511.19879/) (2025)
- [Graph Neural Network Force Fields for Spin Dynamics in Metallic Magnets](https://mlsanity.com/paper/2607.28537/) (2026)

## Abstract (arXiv)

We present a scalable machine learning (ML) force-field model for the adiabatic dynamics of cooperative Jahn-Teller (JT) systems. Large scale dynamical simulations of the JT model also shed light on the orbital ordering dynamics in colossal magnetoresistance manganites. The JT effect in these materials describes the distortion of local oxygen octahedra driven by a coupling to the orbital degrees of freedom of eg electrons. An effective electron-mediated interaction between the local JT modes leads to a structural transition and the emergence of long-range orbital order at low temperatures. Assuming the principle of locality, a deep-learning neural-network model is developed to accurately and efficiently predict the electron-induced forces that drive the dynamical evolution of JT phonons. A group-theoretical method is utilized to develop a descriptor that incorporates the combined orbital and lattice symmetry into the ML model. Large-scale Langevin dynamics simulations, enabled by the ML force-field models, are performed to investigate the coarsening dynamics of the composite JT distortion and orbital order after a thermal quench. The late-stage coarsening of orbital domains exhibits pronounced freezing behaviors which are likely related to the unusual morphology of the domain structures. Our work highlights a promising avenue for multi-scale dynamical modeling of correlated electron systems.