npj Computational Materials

Article	Citations
Author Correction: Active learning for accelerated design of layered materials	678
Multiscale modeling of ultrafast melting phenomena	424
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings	383
Sparse representation for machine learning the properties of defects in 2D materials	225
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	222
Strain and ligand effects in the 1-D limit: reactivity of steps	203
Machine learning enhanced analysis of EBSD data for texture representation	198
cmtj: Simulation package for analysis of multilayer spintronic devices	176
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene	146
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	138
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	130
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	126
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	125
Prediction of intrinsic multiferroicity and large valley polarization in a layered Janus material	121
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	118
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	117
Active learning of effective Hamiltonian for super-large-scale atomic structures	116
Dynamical phase-field model of cavity electromagnonic systems	110
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	98
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	97
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	97
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints	94
A critical examination of robustness and generalizability of machine learning prediction of materials properties	92
JARVIS-Leaderboard: a large scale benchmark of materials design methods	91
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	91

MatSciBERT: A materials domain language model for text mining and information extraction	87
Quantum anomalous hall effect in collinear antiferromagnetism	81
Machine learning-aided first-principles calculations of redox potentials	80
Ultra-fast interpretable machine-learning potentials	79
Identifying the ground state structures of point defects in solids	78
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	77
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	75
First principles study of dielectric properties of ferroelectric perovskite oxides with extended Hubbard interactions	75
A process-synergistic active learning framework for high-strength Al-Si alloys design	74
Emergence of local scaling relations in adsorption energies on high-entropy alloys	74
A machine learning framework for damage mechanism identification from acoustic emissions in unidirectional SiC/SiC composites	73
First-principles search of hot superconductivity in La-X-H ternary hydrides	71
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	69
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows	69
Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning	68
Ultrafast laser-driven topological spin textures on a 2D magnet	68
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	67
Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials	65
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	65
Conversion of twisted light to twisted excitons using carbon nanotubes	64
Author Correction: High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys	63
Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching	62
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	62
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	61
Electro-chemo-mechanical modelling of structural battery composite full cells	61
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	61
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	60
A graph based approach to model charge transport in semiconducting polymers	60
Agent-based multimodal information extraction for nanomaterials	60
Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene	60
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	58
A machine learning approach to designing and understanding tough, degradable polyamides	57
Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers	57
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	57
Author Correction: Characterization of domain distributions by second harmonic generation in ferroelectrics	56
Theory of non-Hermitian topological whispering gallery	56
Elucidation of molecular-level charge transport in an organic amorphous system	55
Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning	55
Author Correction: High-throughput study of the anomalous Hall effect	55
Photoinduced ferroelectric phase transition triggering photocatalytic water splitting	54
Comment on “Machine learning enhanced analysis of EBSD data for texture representation”	54
Transition state structure detection with machine learningś	54
Machine learning on multiple topological materials datasets	54
High-throughput discovery of perturbation-induced topological magnons	53
Data-driven low-rank approximation for the electron-hole kernel and acceleration of time-dependent GW calculations	53
Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function	53
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals	52
Deep learning approaches for instantaneous laser absorptance prediction in additive manufacturing	52
Predicting the synthesizability of crystalline inorganic materials from the data of known material compositions	52
High-accuracy physical property prediction for pure organics via molecular representation learning: bridging data to discovery	50

Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds	50
Computational morphogenesis for liquid crystal elastomer metamaterial	50
Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature	50
Deep convolutional neural networks to restore single-shot electron microscopy images	50
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4	49
Deep material network via a quilting strategy: visualization for explainability and recursive training for improved accuracy	49
A machine learning method to quantitatively predict alpha phase morphology in additively manufactured Ti-6Al-4V	48
Optimizing casting process using a combination of small data machine learning and phase-field simulations	48
Approaches for handling high-dimensional cluster expansions of ionic systems	48
XGBoost model for electrocaloric temperature change prediction in ceramics	47
Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys	47
Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods	47
Machine-learning-accelerated mechanistic exploration of interface modification in lithium metal anode	46
Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver	45
A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration	45
Lanthanide molecular nanomagnets as probabilistic bits	45
Author Correction: Physics guided deep learning for generative design of crystal materials with symmetry constraints	45
Minimal crystallographic descriptors of sorption properties in hypothetical MOFs and role in sequential learning optimization	45
Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors	45
Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials	45
Modeling of ultrafast X-ray induced magnetization dynamics in magnetic multilayer systems	45
Machine learning of superconducting critical temperature from Eliashberg theory	45
Magnetic wallpaper Dirac fermions and topological magnetic Dirac insulators	45
Unsupervised deep denoising for four-dimensional scanning transmission electron microscopy	44
Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode	44
SLM-MATRIX: a multi-agent trajectory reasoning and verification framework for enhancing language models in materials data extraction	44
PID3Net: a deep learning approach for single-shot coherent X-ray diffraction imaging of dynamic phenomena	44
nNPipe: a neural network pipeline for automated analysis of morphologically diverse catalyst systems	44
Unveiling hydrogen chemical states in supersaturated amorphous alumina via machine learning-driven atomistic modeling	44
An NV− center in magnesium oxide as a spin qubit for hybrid quantum technologies	44
Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning	44
Gaussian process analysis of electron energy loss spectroscopy data: multivariate reconstruction and kernel control	44
Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning	43
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning	43
Computing grain boundary diagrams of thermodynamic and mechanical properties	43
Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization	43
Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures	42
Superior printed parts using history and augmented machine learning	42
Dipolar spin relaxation of divacancy qubits in silicon carbide	42
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials	41
A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments	41
Tunable Schottky barriers and magnetoelectric coupling driven by ferroelectric polarization reversal of MnI3/In2Se3 multiferroic heterostructures	41
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions	41
A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning	41
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials	40
Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport	40
Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs	40
Learning from models: high-dimensional analyses on the performance of machine learning interatomic potentials	40
CrysXPP: An explainable property predictor for crystalline materials	40
Unraveling dislocation-based strengthening in refractory multi-principal element alloys	40
Optimal pre-train/fine-tune strategies for accurate material property predictions	40
Two-dimensional Stiefel-Whitney insulators in liganded Xenes	39
Learning atomic forces from uncertainty-calibrated adversarial attacks	39
Local and correlated studies of humidity-mediated ferroelectric thin film surface charge dynamics	39
Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals	39
Fast prediction of anharmonic vibrational spectra for complex organic molecules	39
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules	39
Rational design of large anomalous Nernst effect in Dirac semimetals	39
Crystal structure prediction at finite temperatures	38
Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes	38
Intriguing magnetoelectric effect in two-dimensional ferromagnetic/perovskite oxide ferroelectric heterostructure	38
Targeted materials discovery using Bayesian algorithm execution	37
Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe2	37
Inverse design of metal–organic frameworks for C2H4/C2H6 separation	37
Ferroelectricity coexisted with p-orbital ferromagnetism and metallicity in two-dimensional metal oxynitrides	37
Computational screening of sodium solid electrolytes through unsupervised learning	37
The ferroelectric field-effect transistor with negative capacitance	37
No ground truth needed: unsupervised sinogram inpainting for nanoparticle electron tomography (UsiNet) to correct missing wedges	37
Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor	37
Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach	37
Uncovering material deformations via machine learning combined with four-dimensional scanning transmission electron microscopy	36
2D spontaneous valley polarization from inversion symmetric single-layer lattices	36
Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids	36
Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders	36
Application of machine learning to assess the influence of microstructure on twin nucleation in Mg alloys	36
How coherence is governing diffuson heat transfer in amorphous solids	36
Efficient first-principles electronic transport approach to complex band structure materials: the case of n-type Mg3Sb2	36
Endless Dirac nodal lines in kagome-metal Ni3In2S2	35
The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding	35
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs	35

Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations	35
Machine learning guided high-throughput search of non-oxide garnets	35
Higher-order equivariant neural networks for charge density prediction in materials	35
Giant multiphononic effects in a perovskite oxide	35
Obtaining auxetic and isotropic metamaterials in counterintuitive design spaces: an automated optimization approach and experimental characterization	35
Advancing first-principles dielectric property prediction of complex microwave materials: an elemental-unit decomposition approach	35
Exploring parameter dependence of atomic minima with implicit differentiation	35
Towards understanding structure–property relations in materials with interpretable deep learning	34
Trajectory sampling and finite-size effects in first-principles stopping power calculations	34
Ab initio theory of the nonequilibrium adsorption energy	34
Quantum point defects in 2D materials - the QPOD database	33
AI-enabled Lorentz microscopy for quantitative imaging of nanoscale magnetic spin textures	33
Machine learning for exploring small polaron configurational space	33
Machine learning on properties of multiscale multisource hydroxyapatite nanoparticles datasets with different morphologies and sizes	33
Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone	33
Multi-plane denoising diffusion-based dimensionality expansion for 2D-to-3D reconstruction of microstructures with harmonized sampling	33
Large language models design sequence-defined macromolecules via evolutionary optimization	33
Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids	33
Integration of resonant band with asymmetry in ferroelectric tunnel junctions	33
Efficient equivariant model for machine learning interatomic potentials	33
Bidirectional mechanical switching window in ferroelectric thin films predicted by first-principle-based simulations	33
Modeling the effects of salt concentration on aqueous and organic electrolytes	33
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects	33
Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction	33
Full-spin-wave-scaled stochastic micromagnetism for mesh-independent simulations of ferromagnetic resonance and reversal	32
Fragile topological band in the checkerboard antiferromagnetic monolayer FeSe	32
Machine-learned interatomic potentials for transition metal dichalcogenide Mo1−xWxS2−2ySe2y alloys	32
Perturbative solution of fermionic sign problem in quantum Monte Carlo computations	32
Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors	32
Designing architected materials for mechanical compression via simulation, deep learning, and experimentation	32
Simple arithmetic operation in latent space can generate a novel three-dimensional graph metamaterials	32
Small dataset machine-learning approach for efficient design space exploration: engineering ZnTe-based high-entropy alloys for water splitting	32
Anisotropic Dzyaloshinskii-Moriya interaction protected by D2d crystal symmetry in two-dimensional ternary compounds	32
Solids that are also liquids: elastic tensors of superionic materials	32
Machine-learning structural reconstructions for accelerated point defect calculations	32
Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks	31
Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection	31
Chemical foundation model-guided design of high ionic conductivity electrolyte formulations	31
Intrinsic hard magnetism and thermal stability of a ThMn12-type permanent magnet	31
A multi-fidelity machine learning approach to high throughput materials screening	31
Finite-temperature screw dislocation core structures and dynamics in α-titanium	31
Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders	31
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe	30
Electronic correlation in nearly free electron metals with beyond-DFT methods	30
Atomistic Line Graph Neural Network for improved materials property predictions	30
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations	30
The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles	30
Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning	30
Rapid high-fidelity quantum simulations using multi-step nonlinear autoregression and graph embeddings	30
Design of soft magnetic materials	30
Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture	30
JAX-BTE: a GPU-accelerated differentiable solver for phonon Boltzmann transport equations	29
Primitive to conventional geometry projection for efficient phonon transport calculations	29
Coexistence of superconductivity and topological phase in kagome metals ANb3Bi5 (A = K, Rb, Cs)	29
Glass transition temperature prediction of disordered molecular solids	29
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	29
Computational synthesis of substrates by crystal cleavage	29
Phase-field modeling of coupled bulk photovoltaic effect and ferroelectric domain manipulation at ultrafast timescales	29
Accelerating crystal structure search through active learning with neural networks for rapid relaxations	29
Development of the reactive force field and silicon dry/wet oxidation process modeling	28
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics	28
X-ray scattering tensor tomography based finite element modelling of heterogeneous materials	28
Topology-optimized thermal metamaterials traversing full-parameter anisotropic space	28
Machine learning Hubbard parameters with equivariant neural networks	28
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration	28
Author Correction: Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure	28
Resonant tunneling in disordered borophene nanoribbons with line defects	28
Candidate ferroelectrics via ab initio high-throughput screening of polar materials	28
Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction	27
Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3	27
Visualizing temperature-dependent phase stability in high entropy alloys	27
Shaping freeform nanophotonic devices with geometric neural parameterization	26
A rule-free workflow for the automated generation of databases from scientific literature	26
Rapid and flexible segmentation of electron microscopy data using few-shot machine learning	26
Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations	26
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer	26
Digitalizing metallic materials from image segmentation to multiscale solutions via physics informed operator learning	26
The best thermoelectrics revisited in the quantum limit	26
Understanding and tuning negative longitudinal piezoelectricity in hafnia	26
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics	25
Predicting electronic screening for fast Koopmans spectral functional calculations	25
Factorial design analytics on effects of material parameter uncertainties in multiphysics modeling of additive manufacturing	25
Light-induced above-room-temperature Chern insulators in group-IV Xenes	25
Recent advances and applications of deep learning methods in materials science	25
Realistic magnetic thermodynamics by local quantization of a semiclassical Heisenberg model	25
Missed ferroelectricity in methylammonium lead iodide	25
Mechanism of keyhole pore formation in metal additive manufacturing	25
Data-driven Bayesian model-based prediction of fatigue crack nucleation in Ni-based superalloys	24
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning	24
Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions	24
Automated generation of structure datasets for machine learning potentials and alloys	24
Data-driven design of novel lightweight refractory high-entropy alloys with superb hardness and corrosion resistance	24
Deep learning potential model of displacement damage in hafnium oxide ferroelectric films	24
Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride	24
High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor	24