7 papers
Symmetry Emergence in Self-Organized Criticality
Ernesto Lupercio, Mikhail Shkolnikov
We describe a mechanism of affine symmetry emergence in the maximal density regime of the prototypical model of self-organized criticality when the inverse square of the mesh of th…
Distilling latent electrostatics from foundation machine learning interatomic potentials
Xiaoyu Wang, Bingqing Cheng
Foundation machine learning interatomic potentials (MLIPs) have enabled atomistic simulations across broad regions of chemical and materials space, but many remain computationally…
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
Scalable Multitemperature Free Energy Sampling of Classical Ising Spin States
Ping Tuo, Zezhu Zeng, Jiale Chen +1
Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables…
Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer
Xiaoyu Wang, Junmin Chen, Zezhu Zeng +3
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a…
Thermal transport of amorphous hafnia across the glass transition
Zezhu Zeng, Xia Liang, Zheyong Fan +3
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the chal…