Continuous-wave laser excitation and absorption detection of the Th-229 nuclear isomeric transition in doped crystals, with characterization of two Th centers showing different isomeric shifts and one with unusually low crystal field gradient.
Togo, First-principles phonon calculations with phonopy and phono3py
8 Pith papers cite this work, alongside 1,630 external citations. Polarity classification is still indexing.
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Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
Thermally curved hBN flakes create strain that suppresses phonon dephasing for defect emitters, achieving Debye-Waller factors of 0.91 and narrower linewidths at room temperature.
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.
MatterSim-MT is a multi-task ML foundation model pretrained on 35M+ structures for in silico materials property prediction and complex simulations.
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.
citing papers explorer
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Continuous-wave nuclear laser absorption spectroscopy of Thorium-229
Continuous-wave laser excitation and absorption detection of the Th-229 nuclear isomeric transition in doped crystals, with characterization of two Th centers showing different isomeric shifts and one with unusually low crystal field gradient.
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Parameter-Efficient Fine-Tuning of Machine-Learning Interatomic Potentials for Phonon and Thermal Properties
Fine-tuning ML interatomic potentials via a new LoRA-based Equitrain framework with minimal additional data improves phonon and thermal predictions over base and scratch-trained models in 53 systems.
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Strain-Enhanced Coherence in Curved hBN Quantum Emitters
Thermally curved hBN flakes create strain that suppresses phonon dephasing for defect emitters, achieving Debye-Waller factors of 0.91 and narrower linewidths at room temperature.
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pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
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MatterSim: A Deep Learning Atomistic Model Across Elements, Temperatures and Pressures
MatterSim delivers a single deep learning force field that simulates inorganic materials across elements, 0-5000 K, and up to 1000 GPa with near first-principles accuracy for lattice dynamics, mechanics, and Gibbs free energies.
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MatterSim-MT: A multi-task foundation model for in silico materials characterization
MatterSim-MT is a multi-task ML foundation model pretrained on 35M+ structures for in silico materials property prediction and complex simulations.
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Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy
Machine-learned force fields trained on coupled-cluster potential energy surfaces produce phonon dispersions and vibrational densities of states for solids that agree better with experiment than DFT-based models.
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A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.