Cross-Temperature Defect Identification in Atomistic Simulations via Multi-Level Domain Alignment

• URL: http://arxiv.org/abs/2608.22074v1
• Date: Sat, 22 Aug 2026 18:35:05 GMT
• Title: Cross-Temperature Defect Identification in Atomistic Simulations via Multi-Level Domain Alignment
• Abstract summary: identification of atomic defects at elevated temperature is difficult because thermal fluctuations blur local symmetry.<n>We introduce a label-free evaluation suite that scores predicted defect structures along five spatial and physics-based axes.<n>Near the melting point, the framework identifies vacancies and self-interstitial atoms across face-centered-cubic, body-centered-cubic, and hexagonal-close-packed iron systems.
• Score: 2.738840785895746
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Identifying atomic defects at elevated temperature is difficult because thermal fluctuations blur the local symmetry that both geometric heuristics and supervised classifiers rely on: trustworthy labels exist in low-temperature reference configurations, while the high-temperature regime where robust analysis matters most is effectively unlabeled. We cast this as a cross-temperature domain-shift problem and align the two domains at three levels: an equivariant denoiser at the input level, cross-temperature contrastive learning at the representation level, and a morphology-aware regularizer that steers predictions toward the compact geometry of physical defect structures. Because no atom-wise truth exists at temperature, we further introduce a label-free evaluation suite that scores predicted defect structures along five spatial and physics-based axes, enabling model assessment and selection without high-temperature labels. Near the melting point, the framework identifies vacancies and self-interstitial atoms across face-centered-cubic, body-centered-cubic, and hexagonal-close-packed iron systems with every interstitial localized and zero false detections in every vacancy system against Wigner-Seitz ground truth, with no high-temperature labels used in training. It sustains this fidelity on a million-atom, 2.5 ns trajectory, resolving single vacancy hops and complete Frenkel-pair recombination, and captures grain-boundary phase transformations in aluminum bicrystals, distinguishing two nucleation modes. Multi-level domain alignment thus offers a practical, label-efficient route to temperature-robust structural analysis of large-scale molecular dynamics.

Related papers

• Temperature-induced effective topology in many-body ultracold atomic quantum systems [0.05219568203653522]
  We show that ultracold atomic quantum systems offer an unprecedentedly powerful platform for exploring interacting symmetry-protected topological phases.<n>Our results establish a novel route toward exploring effective topological phases in ultracold atomic quantum systems.
  arXiv  Detail & Related papers  (2026-09-08T21:27:13Z)
• Coherence Dispersion and Temperature Scales in a Quantum-Biology Toy Model [51.56484100374058]
  We investigate how quantum coherence can scatter among the several off-diagonal elements of an arbitrary quantum state.<n>By focusing on out-of-equilibrium systems, we use the developed framework to address a simplified model of cellular energetics.
  arXiv  Detail & Related papers  (2025-12-13T14:21:34Z)
• High temperature superradiant phase transition in novel quantum structures with complex network interface [44.99833362998488]
  We propose a novel quantum material concept, which enables super- and/or ultrastrong interaction of two-level systems with the photonic field in a complex network.<n>We characterize the statistical properties of networks by the first, $langlekrangle$, and second normalized, $zetaequivlanglek2rangle/langlekrangle$, moments for node degree distribution.
  arXiv  Detail & Related papers  (2025-07-22T07:56:45Z)
• Managing Temperature in Open Quantum Systems Strongly Coupled with Structured Environments [0.0]
  We show how to reach either low temperatures with the hierarchical equations of motion (HEOM) or high temperatures with the Thermalized Time Evolving Density Operator with Orthogonal Polynomials (T-TEDOPA) formalism in Hilbert space.
  arXiv  Detail & Related papers  (2024-06-19T13:00:26Z)
• Bayesian inference of composition-dependent phase diagrams [47.79947989845143]
  We develop a method in which Bayesian inference is employed to combine thermodynamic data from molecular dynamics (MD), melting point simulations, and phonon calculations, process these data, and yield a temperature-concentration phase diagram. The developed algorithm was successfully tested on two binary systems, Ge-Si and K-Na, in the full range of concentrations and temperatures.
  arXiv  Detail & Related papers  (2023-09-03T20:57:10Z)
• Higher-order topological Peierls insulator in a two-dimensional atom-cavity system [58.720142291102135]
  We show how photon-mediated interactions give rise to a plaquette-ordered bond pattern in the atomic ground state. The pattern opens a non-trivial topological gap in 2D, resulting in a higher-order topological phase hosting corner states. Our work shows how atomic quantum simulators can be harnessed to investigate novel strongly-correlated topological phenomena.
  arXiv  Detail & Related papers  (2023-05-05T10:25:14Z)
• Cross-correlated quantum thermometry using diamond containing dual-defect centers [7.504280368309183]
  We have developed a cross-validated optical thermometry method using a bulk diamond sample containing both NV centers and silicon vacancy (SiV) centers. As a proof-of-concept demonstration, we have shown a trustworthy temperature measurement under the influence of varying magnetic fields.
  arXiv  Detail & Related papers  (2023-02-28T20:43:25Z)
• Score-based denoising for atomic structure identification [3.6302902879420302]
  Our method iteratively subtracts thermal noises or perturbations in atomic positions using a denoising score function trained on synthetically noised but otherwise perfect crystal lattices. The resulting denoised structures clearly reveal underlying crystal order while retaining disorder associated with crystal defects.
  arXiv  Detail & Related papers  (2022-12-05T17:18:17Z)
• Accessing the topological Mott insulator in cold atom quantum simulators with realistic Rydberg dressing [58.720142291102135]
  We investigate a realistic scenario for the quantum simulation of such systems using cold Rydberg-dressed atoms in optical lattices. We perform a detailed analysis of the phase diagram at half- and incommensurate fillings, in the mean-field approximation. We furthermore study the stability of the phases with respect to temperature within the mean-field approximation.
  arXiv  Detail & Related papers  (2022-03-28T14:55:28Z)
• Review on coherent quantum emitters in hexagonal boron nitride [91.3755431537592]
  I discuss the state-of-the-art of defect centers in hexagonal boron nitride with a focus on optically coherent defect centers. The spectral transition linewidth remains unusually narrow even at room temperature. The field is put into a broad perspective with impact on quantum technology such as quantum optics, quantum photonics as well as spin optomechanics.
  arXiv  Detail & Related papers  (2022-01-31T12:49:43Z)
• Floquet Engineering Ultracold Polar Molecules to Simulate Topological Insulators [5.6888061544906545]
  We present a near-term experimental blueprint for the quantum simulation of topological insulators using lattice-trapped ultracold polar molecules. We focus on the so-called Hopf insulator, which represents a three-dimensional topological state of matter existing outside the conventional way.
  arXiv  Detail & Related papers  (2021-05-21T18:00:00Z)
• Uhlmann Fidelity and Fidelity Susceptibility for Integrable Spin Chains at Finite Temperature: Exact Results [68.8204255655161]
  We show that the proper inclusion of the odd parity subspace leads to the enhancement of maximal fidelity susceptibility in the intermediate range of temperatures. The correct low-temperature behavior is captured by an approximation involving the two lowest many-body energy eigenstates.
  arXiv  Detail & Related papers  (2021-05-11T14:08:02Z)
• A multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond [55.58269472099399]
  Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Here we show that unlike single-particle treatments, the multiconfigurational quantum chemistry methods, traditionally reserved for atoms/molecules, accurately describe the many-body characteristics of the electronic states of these defect centers.
  arXiv  Detail & Related papers  (2020-08-24T01:49:54Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.