AtomWorld-Mirror introduces a time‑aware macro‑step world model that condenses short micro‑event segments into physically reachable transitions between key atomic states. By predicting sparse structural edits and accumulated physical time through latent macro‑step dynamics, it replaces explicit micro‑event replay with efficient macro‑step inference. Experiments on five atomic systems—including Cu‑rich RPV steel, Cu‑Zr metallic glass, and Li₃N‑based solid electrolytes—show speedups of 10³ to 10⁴ times over traditional event‑by‑event simulation while maintaining structural validity and time semantics.
AtomWorld-Mem is a memory‑restored atomistic world model that reconstructs hidden world states from incomplete crystal snapshots, enabling more accurate long‑horizon atomistic evolution. It uses spatial encoders to capture multi‑scale keyframes and integrates short‑term event memory with long‑term structural memory to predict future states. The restored state guides vacancy‑mediated events in kinetic Monte Carlo simulations, improving progress under fixed event budgets while preserving fidelity across energetic, structural, and transport observables, and it transfers zero‑shot across unseen alloy‑temperature scenarios.
By Tian Luo, Ruge Zhang, Haozhi Han, Yifrng Chen, Yunquan Zhang, Yunxin Liu, Ting Cao, Kun Li
ASPIRE (Atomistic Saddle-Point Inference with Refinement for Events) is a new framework that predicts multiple saddle-point candidates from a single atomic environment and refines them using Dimer searches on the original interatomic potential. Its equivariant set predictor, Ev-Quiformer, generates proposals via geometry-conditioned scalar‑vector event slots and decodes them into full atomic displacement fields. The authors provide two new datasets—BCCFE4VACAV‑4000 and BCCFE‑1TO4VAC—and demonstrate that ASPIRE achieves 77.20 % reference‑event coverage, outperforming a conventional Dimer baseline while halving the number of force evaluations and reducing wall‑time per configuration from 478.8 s to 176.3 s.
By Yucheng Zhao, Quanyou Zhang, Shaoxiang Qin, Haixuan Xu, Xiongye Xiao
arXiv:2607. 19198v1 Announce Type: cross Abstract: Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample.
By Mouyang Cheng, Denis Blessing, Botao Yu, Gerhard Neumann, Mingda Li, Carles Domingo-Enrich, Yuanqi Du
The study uses large‑scale, quantum‑accurate reactive simulations powered by active learning and deep equivariant neural network potentials to investigate the coupled reactions and diffusion at the interface of a symmetric solid‑state battery cell. Unsupervised clustering of local atomic environments reveals a previously unreported crystalline disordered phase, Li₂S₀.₇₂P₀.₁₄Cl₀.₁₄, in the solid‑electrolyte interphase (SEI), and explains experimental observations of SEI formation and lithium creep mechanisms that drive dendrite initiation. The work demonstrates a parameter‑free digital twin capable of providing atomistic insights into complex heterogeneous processes in solid‑state electrochemistry.
By Jingxuan Ding, Laura Zichi, Matteo Carli, Menghang Wang, Albert Musaelian, Yu Xie, Boris Kozinsky
arXiv:2609.39090v1 Announce Type: cross
Abstract: Data-driven machine learning (ML) techniques have become an essential tool in many domains of science. Their application to atomistic simulations of...
By J\"org Behler, Michele Ceriotti, Cecilia Clementi, G\'abor Cs\'anyi, Alin-Marin Elena, Aditi Krishnapriyan, Joseph W. Abbott, Fabio Affinito, Albert P. Bart\'ok, Ilyes Batatia, Filippo Bigi, Florian N. Br\"unig, Yannick Calvino Alonso, Giuseppe Carleo, Aur\'elie Champagne, Stefan Chmiela, Marc L. Descoteaux, Ralf Drautz, Alexandra Farcas, Meng Gao, Rohit Goswami, Michael F. Herbst, Christian Holm, James R. Kermode, Alexander L. M. Knoll, Tobias Kreiman, Hoang-Thien Luu, Yury Lysogorskiy, Mihai-Cosmin Marinica, Rocco Meli, Klaus-Robert M\"uller, Frank No\'e, Mohamadhosein Nosratjoo, Simon Olsson, Christoph Ortner, Aldo S. Pasos-Trejo, Anyang Peng, Eric Qu, Andrea Rizzi, Mariana Rossi, Bassem Sboui, Gregor N. C. Simm, Alexandre Tkatchenko, Jacopo Venturin, O. Anatole von Lilienfeld, William C. Witt, Brandon M. Wood, Tigany Zarrouk, Fabian Zills