9 papers
CrystalJev: calibrated foundation-model probabilities decide what to compute next in materials discovery
Peng Kang, Zhen Li, Yaxuan Sun +3
Atomistic foundation models screen hypothetical crystals by thresholding predicted energies, an output that states neither how likely a candidate is to be stable nor whether more c…
Time-Reversal Selection Rule for Twist Disorder
Peng Kang, Da Wan, Shulin Bai +7
Random layer rotations are ubiquitous in layered matter, from turbostratic films to rotationally disordered crystals, and strongly suppress transport across the layers. Generated b…
Predicting energy and structural response to force correction in molecular dynamics
Peng Kang, Da Wan, Shulin Bai +7
We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and th…
The energetics of force errors in machine-learned molecular dynamics
Peng Kang, Da Wan, Shulin Bai +5
The energetic effect of a force error depends on atomic motion. We establish a directional residual-work coefficient combining directional curvature mismatch with the spatial distr…
IDMate: Finite-temperature error bounds for window-resolved self-consistent-field screening
Peng Kang, Da Wan, Shulin Bai +5
We formulate a finite-temperature residual test in IDMate that bounds window-resolved electronic errors without a spectral-gap assumption. For a fixed Hamiltonian and exact electro…
Exact branch-transfer criterion for common-mode Thomson heat cancellation in thermoelectric couples
Peng Kang, Da Wan, Shulin Bai +7
Thermoelectric p- and n-type legs are commonly paired by matching their Seebeck magnitudes, although a cooler responds to heat transported through its complete electrical and therm…
Broadband phonon-velocity suppression and a finite anisotropic crossover in twisted bilayer SnSe
Peng Kang, Wei Yin, Da Wan +9
Moiré superlattices reshape lattice dynamics without altering chemical composition, yet how crystal anisotropy modifies this control remains unclear. We combine density-functional-…
Skill-Contracted Agents for Evidence-Aware Materials Literature Analysis
Bixuan Li, Yu Liu, Shuo Shi +3
Materials science literature analysis requires simultaneous attention to composition, processing, characterization, and property relationships, yet conventional retrieval-augmented…
OpenAaaS: An Open Agent-as-a-Service Framework for Distributed Materials-Informatics Research
Peng Kang, Bixuan Li, Xiaoya Huang +5
The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated…