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The cluster decomposition of the configurational energy of multicomponent alloys.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01338-y
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Cartesian atomic cluster expansion for machine learning interatomic potentials.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01332-4
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Targeted materials discovery using Bayesian algorithm execution.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01326-2
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Score-based denoising for atomic structure identification.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01337-z
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Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01339-x
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First-principles predictions of HfO<sub>2</sub>-based ferroelectric superlattices.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01344-0
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Ab initio framework for deciphering trade-off relationships in multi-component alloys.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01342-2
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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01320-8
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Transfer learning enables the rapid design of single crystal superalloys with superior creep resistances at ultrahigh temperature.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01349-9
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- Article
Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01346-y
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Design of polar boundaries enhancing negative electrocaloric performance by antiferroelectric phase-field simulations.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01334-2
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High pressure suppression of plasticity due to an overabundance of shear embryo formation.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01348-w
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The energy landscape of magnetic materials.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01310-w
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Rethinking materials simulations: Blending direct numerical simulations with neural operators.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01319-1
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Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01316-4
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The mastery of details in the workflow of materials machine learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01331-5
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Unraveling dislocation-based strengthening in refractory multi-principal element alloys.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01330-6
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Machine learned interatomic potentials for ternary carbides trained on the AFLOW database.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01321-7
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Accurate first-principles simulation for the response of 2D chemiresistive gas sensors.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01329-z
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Property-guided generation of complex polymer topologies using variational autoencoders.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01328-0
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Automated design of hybrid halide perovskite monolayers for band gap engineering.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01323-5
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Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01315-5
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eReaxFF force field development for BaZr<sub>0.8</sub>Y<sub>0.2</sub>O<sub>3-δ</sub> solid oxide electrolysis cells applications.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01268-9
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Tunable interstitial and vacancy diffusivity by chemical ordering control in CrCoNi medium-entropy alloy.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01322-6
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A robust, simple, and efficient convergence workflow for GW calculations.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01311-9
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Unraveling active sites regulation and temperature-dependent thermodynamic mechanism in photothermocatalytic CO<sub>2</sub> conversion with H<sub>2</sub>O.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01325-3
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Machine learning enhanced analysis of EBSD data for texture representation.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01324-4
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- Publication type:
- Article
Tunable interstitial and vacancy diffusivity by chemical ordering control in CrCoNi medium-entropy alloy.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01322-6
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- Article
What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux?
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01327-1
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Author Correction: Automated classification of big X-ray diffraction data using deep learning models.
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- 2024
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- Correction Notice
Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01314-6
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Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01313-7
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Author Correction: Emergent topological states via digital (001) oxide superlattices.
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- 2024
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- Correction Notice
Author Correction: Optimizing and extending ion dielectric polarizability database for microwave frequencies using machine learning methods.
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- 2024
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- Correction Notice
Computational morphogenesis for liquid crystal elastomer metamaterial.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01300-y
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Uncertainty-aware particle segmentation for electron microscopy at varied length scales.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01302-w
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- Article
Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01308-4
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Realization of 2D multiferroic with strong magnetoelectric coupling by intercalation: a first-principles high-throughput prediction.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01301-x
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- Article
Machine-learning structural reconstructions for accelerated point defect calculations.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01303-9
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- Article
Probabilistic physics-integrated neural differentiable modeling for isothermal chemical vapor infiltration process.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01307-5
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- Article
Predicting polymerization reactions via transfer learning using chemical language models.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01304-8
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- Article
An autonomous design algorithm to experimentally realize three-dimensionally isotropic auxetic network structures without compromising density.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01281-y
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- Article
The cage effect of electron beam irradiation damage in cryo-electron microscopy.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01299-2
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- Article
Elasto-plastic residual stress analysis of selective laser sintered porous materials based on 3D-multilayer thermo-structural phase-field simulations.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01296-5
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- Article
Active learning of ternary alloy structures and energies.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01256-z
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- Article
Data-driven optimization and machine learning analysis of compatible molecules for halide perovskite material.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01297-4
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- Article
Tailoring the quantum anomalous layer Hall effect in multiferroic bilayers through sliding.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01306-6
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- Article
NSGAN: a non-dominant sorting optimisation-based generative adversarial design framework for alloy discovery.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01294-7
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- Article
Imaging and structure analysis of ferroelectric domains, domain walls, and vortices by scanning electron diffraction.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01265-y
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Enhancing deep learning predictive models with HAPPY (Hierarchically Abstracted rePeat unit of PolYmers) representation.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01293-8
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- Article