Energetically Driven Structure Matching for Autonomous Total X-ray Scattering Experiments

arXiv:2609.30852 · cond-mat.mtrl-sci, cond-mat.mes-hall, physics.comp-ph · Submitted 2026-09-25 · Read on arXiv

cond-mat.mtrl-sci, cond-mat.mes-hall, physics.comp-ph

Submitted: 2026-09-25

Updated: 2026-09-25

Terminology

• Fidelity — 8× in this paper · explained in 2 episodes
• Accuracy — 4× in this paper · explained in 1 episode
• Foundation Model — 3× in this paper · explained in 3 episodes
• Calibration — 2× in this paper · explained in 7 episodes
• Ab Initio — 1× in this paper · explained in 1 episode
• Bayesian Optimization — 1× in this paper · explained in 3 episodes
• Benchmark — 1× in this paper · explained in 2 episodes
• Benchmarking — 1× in this paper · explained in 3 episodes
• Closed-Loop Optimization — 1× in this paper · explained in 2 episodes
• Communication Overhead — 1× in this paper · explained in 2 episodes
• Core — 1× in this paper · explained in 2 episodes
• DFT Calculations — 1× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Loss Function — 1× in this paper · explained in 2 episodes
• MLIP in the Atomic Simulation Environment — 1× in this paper
• Multi-objective Optimization — 1× in this paper · explained in 4 episodes
• Steering — 1× in this paper · explained in 2 episodes
• Verification — 1× in this paper · explained in 2 episodes

Sources

• Molecular augmented dynamics: Generating experimentally consistent atomistic structures by design
• Autonomous interpretation of atomistic scattering data
• The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
• A Foundational Potential Energy Surface Dataset for Materials
• Linear-scaling calculation of experimental observables for molecular augmented dynamics simulations

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