npj Computational Materials

Article	Citations
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	548
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	349
cmtj: Simulation package for analysis of multilayer spintronic devices	280
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	187
Dynamical phase-field model of cavity electromagnonic systems	178
Author Correction: Active learning for accelerated design of layered materials	173
Machine learning-aided first-principles calculations of redox potentials	167
Machine learning enhanced analysis of EBSD data for texture representation	150
Multiscale modeling of ultrafast melting phenomena	140
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	138
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	126
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	121
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	121
Giant room temperature elastocaloric effect in metal-free thin-film perovskites	115
Ultra-fast interpretable machine-learning potentials	113
A critical examination of robustness and generalizability of machine learning prediction of materials properties	105
Sparse representation for machine learning the properties of defects in 2D materials	104
Advancing organic photovoltaic materials by machine learning-driven design with polymer-unit fingerprints	102
Quantum anomalous hall effect in collinear antiferromagnetism	101
Active learning of effective Hamiltonian for super-large-scale atomic structures	100
Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells	96
JARVIS-Leaderboard: a large scale benchmark of materials design methods	92
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	88
Insights into oxygen diffusion in rare earth disilicate environmental barrier coatings	86
MatSciBERT: A materials domain language model for text mining and information extraction	83

Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	83
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	83
Strain and ligand effects in the 1-D limit: reactivity of steps	83
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene	82
Identifying the ground state structures of point defects in solids	82
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	81
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	79
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	79
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	79
Emergence of local scaling relations in adsorption energies on high-entropy alloys	75
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters	74
A machine learning framework for damage mechanism identification from acoustic emissions in unidirectional SiC/SiC composites	73
Shear induced deformation twinning evolution in thermoelectric InSb	72
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows	68
Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers	68
Ultrafast laser-driven topological spin textures on a 2D magnet	68
Artificial generation of representative single Li-ion electrode particle architectures from microscopy data	65
Tunable sliding ferroelectricity and magnetoelectric coupling in two-dimensional multiferroic MnSe materials	65
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	63
Author Correction: High energy barriers for edge dislocation motion in body-centered cubic high entropy alloys	62
Conversion of twisted light to twisted excitons using carbon nanotubes	62
A graph based approach to model charge transport in semiconducting polymers	61
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	61
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	60
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis	60
First-principles search of hot superconductivity in La-X-H ternary hydrides	60
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	58
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	58
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	58
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	58
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	58
First-principles prediction of electronic transport in fabricated semiconductor heterostructures via physics-aware machine learning	56
Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning	56
Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching	55
Deep material network via a quilting strategy: visualization for explainability and recursive training for improved accuracy	55
Theory of non-Hermitian topological whispering gallery	54
Author Correction: Characterization of domain distributions by second harmonic generation in ferroelectrics	53
Magnetic wallpaper Dirac fermions and topological magnetic Dirac insulators	52
Author Correction: High-throughput study of the anomalous Hall effect	52
Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning	52
A machine learning method to quantitatively predict alpha phase morphology in additively manufactured Ti-6Al-4V	51
Equation of motion for grain boundaries in polycrystals	51
Optimizing casting process using a combination of small data machine learning and phase-field simulations	51
Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function	51
Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals	50
Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys	50
Machine learning of superconducting critical temperature from Eliashberg theory	50
Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors	49
Computational morphogenesis for liquid crystal elastomer metamaterial	48
From basic properties to the Mott design of correlated delafossites	48

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature	48
Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver	48
Predicting the synthesizability of crystalline inorganic materials from the data of known material compositions	47
A classical equation that accounts for observations of non-Arrhenius and cryogenic grain boundary migration	47
Minimal crystallographic descriptors of sorption properties in hypothetical MOFs and role in sequential learning optimization	47
Effect of exchange-correlation functionals on the estimation of migration barriers in battery materials	47
Photoinduced ferroelectric phase transition triggering photocatalytic water splitting	47
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4	47
Lanthanide molecular nanomagnets as probabilistic bits	45
Comment on “Machine learning enhanced analysis of EBSD data for texture representation”	45
Elucidation of molecular-level charge transport in an organic amorphous system	44
Approaches for handling high-dimensional cluster expansions of ionic systems	44
Three-dimensional acetylenic modified graphene for high-performance optoelectronics and topological materials	44
Deep learning approaches for instantaneous laser absorptance prediction in additive manufacturing	43
Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods	43
Restructured single parabolic band model for quick analysis in thermoelectricity	43
Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds	43
XGBoost model for electrocaloric temperature change prediction in ceramics	43
Deep convolutional neural networks to restore single-shot electron microscopy images	42
A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments	42
General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials	42
Author Correction: Physics guided deep learning for generative design of crystal materials with symmetry constraints	41
An NV− center in magnesium oxide as a spin qubit for hybrid quantum technologies	41
Concurrent multi-peak Bragg coherent x-ray diffraction imaging of 3D nanocrystal lattice displacement via global optimization	41
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning	41
Modeling of ultrafast X-ray induced magnetization dynamics in magnetic multilayer systems	41
Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning	41
Superior printed parts using history and augmented machine learning	40
Tunable Schottky barriers and magnetoelectric coupling driven by ferroelectric polarization reversal of MnI3/In2Se3 multiferroic heterostructures	40
Unsupervised deep denoising for four-dimensional scanning transmission electron microscopy	40
PID3Net: a deep learning approach for single-shot coherent X-ray diffraction imaging of dynamic phenomena	40
Dipolar spin relaxation of divacancy qubits in silicon carbide	40
Unraveling dislocation-based strengthening in refractory multi-principal element alloys	39
A computational framework for guiding the MOCVD-growth of wafer-scale 2D materials	39
Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs	39
nNPipe: a neural network pipeline for automated analysis of morphologically diverse catalyst systems	39
A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning	38
Computing grain boundary diagrams of thermodynamic and mechanical properties	38
High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions	38
Gaussian process analysis of electron energy loss spectroscopy data: multivariate reconstruction and kernel control	38
CrysXPP: An explainable property predictor for crystalline materials	38
Achieving a high dielectric tunability in strain-engineered tetragonal K0.5Na0.5NbO3 films	38
Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach	37
Optimal pre-train/fine-tune strategies for accurate material property predictions	37
Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures	37
Learning from models: high-dimensional analyses on the performance of machine learning interatomic potentials	36
Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers	36
Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport	36
Local and correlated studies of humidity-mediated ferroelectric thin film surface charge dynamics	36
Inverse design of metal–organic frameworks for C2H4/C2H6 separation	35
Computational screening of sodium solid electrolytes through unsupervised learning	35
Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor	35
Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals	35
Deep learning for visualization and novelty detection in large X-ray diffraction datasets	35
Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders	35
Fast prediction of anharmonic vibrational spectra for complex organic molecules	35
The ferroelectric field-effect transistor with negative capacitance	34
Crystal structure prediction at finite temperatures	34
Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe2	34
Uncovering material deformations via machine learning combined with four-dimensional scanning transmission electron microscopy	34
Rational design of large anomalous Nernst effect in Dirac semimetals	34
2D spontaneous valley polarization from inversion symmetric single-layer lattices	34
Multifunctional antiperovskites driven by strong magnetostructural coupling	34
Obtaining auxetic and isotropic metamaterials in counterintuitive design spaces: an automated optimization approach and experimental characterization	34
Targeted materials discovery using Bayesian algorithm execution	33
Ferroelectricity coexisted with p-orbital ferromagnetism and metallicity in two-dimensional metal oxynitrides	33
Transferable equivariant graph neural networks for the Hamiltonians of molecules and solids	33
Efficient first-principles electronic transport approach to complex band structure materials: the case of n-type Mg3Sb2	33
No ground truth needed: unsupervised sinogram inpainting for nanoparticle electron tomography (UsiNet) to correct missing wedges	33
Site dependence of surface dislocation nucleation in ceramic nanoparticles	33
Two-dimensional Stiefel-Whitney insulators in liganded Xenes	33
Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations	33
Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes	33
How coherence is governing diffuson heat transfer in amorphous solids	32
Intriguing magnetoelectric effect in two-dimensional ferromagnetic/perovskite oxide ferroelectric heterostructure	32
Anisotropic Dzyaloshinskii-Moriya interaction protected by D2d crystal symmetry in two-dimensional ternary compounds	32
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules	32
Application of machine learning to assess the influence of microstructure on twin nucleation in Mg alloys	32
Endless Dirac nodal lines in kagome-metal Ni3In2S2	32
Efficient equivariant model for machine learning interatomic potentials	32

Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles	32
The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding	32
Machine learning guided high-throughput search of non-oxide garnets	32
AI-enabled Lorentz microscopy for quantitative imaging of nanoscale magnetic spin textures	31
Bidirectional mechanical switching window in ferroelectric thin films predicted by first-principle-based simulations	31
Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction	31
Full-spin-wave-scaled stochastic micromagnetism for mesh-independent simulations of ferromagnetic resonance and reversal	31
Machine learning for exploring small polaron configurational space	31
Solids that are also liquids: elastic tensors of superionic materials	31
Modeling the effects of salt concentration on aqueous and organic electrolytes	31
Integration of resonant band with asymmetry in ferroelectric tunnel junctions	31
Fragile topological band in the checkerboard antiferromagnetic monolayer FeSe	30
Towards understanding structure–property relations in materials with interpretable deep learning	30
Pure bulk orbital and spin photocurrent in two-dimensional ferroelectric materials	30
Giant multiphononic effects in a perovskite oxide	30
Large language models design sequence-defined macromolecules via evolutionary optimization	30
Simple arithmetic operation in latent space can generate a novel three-dimensional graph metamaterials	30
Advancing first-principles dielectric property prediction of complex microwave materials: an elemental-unit decomposition approach	30
Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning	30
Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture	30
Perturbative solution of fermionic sign problem in quantum Monte Carlo computations	30
Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone	30
Ab initio theory of the nonequilibrium adsorption energy	29
Machine-learned interatomic potentials for transition metal dichalcogenide Mo1−xWxS2−2ySe2y alloys	29
Designing architected materials for mechanical compression via simulation, deep learning, and experimentation	29
Quantum point defects in 2D materials - the QPOD database	29
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs	29
Trajectory sampling and finite-size effects in first-principles stopping power calculations	29
Finite-temperature screw dislocation core structures and dynamics in α-titanium	29
Linking atomic structural defects to mesoscale properties in crystalline solids using graph neural networks	29
Design of soft magnetic materials	29
Exploring parameter dependence of atomic minima with implicit differentiation	29
Machine learning on properties of multiscale multisource hydroxyapatite nanoparticles datasets with different morphologies and sizes	29
Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection	29
Simulating fluid flow in complex porous materials by integrating the governing equations with deep-layered machines	29
A multi-fidelity machine learning approach to high throughput materials screening	29
Atomistic Line Graph Neural Network for improved materials property predictions	28
Candidate ferroelectrics via ab initio high-throughput screening of polar materials	28
Intrinsic hard magnetism and thermal stability of a ThMn12-type permanent magnet	28
The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles	28
Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders	28
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects	28
X-ray scattering tensor tomography based finite element modelling of heterogeneous materials	28
Machine-learning structural reconstructions for accelerated point defect calculations	28
Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors	28
Higher-order equivariant neural networks for charge density prediction in materials	28
Development of the reactive force field and silicon dry/wet oxidation process modeling	28
Understanding and tuning negative longitudinal piezoelectricity in hafnia	28
Small dataset machine-learning approach for efficient design space exploration: engineering ZnTe-based high-entropy alloys for water splitting	28
Multi-plane denoising diffusion-based dimensionality expansion for 2D-to-3D reconstruction of microstructures with harmonized sampling	28
Electronic correlation in nearly free electron metals with beyond-DFT methods	27
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics	27
Phase-field modeling of coupled bulk photovoltaic effect and ferroelectric domain manipulation at ultrafast timescales	27
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	27
Visualizing temperature-dependent phase stability in high entropy alloys	27
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations	27
Accelerating crystal structure search through active learning with neural networks for rapid relaxations	27
The best thermoelectrics revisited in the quantum limit	27
Machine learning Hubbard parameters with equivariant neural networks	27
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe	27
Resonant tunneling in disordered borophene nanoribbons with line defects	27
Rapid high-fidelity quantum simulations using multi-step nonlinear autoregression and graph embeddings	27
Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass	27
Glass transition temperature prediction of disordered molecular solids	27
Primitive to conventional geometry projection for efficient phonon transport calculations	27
Computational synthesis of substrates by crystal cleavage	26
Compositionally restricted attention-based network for materials property predictions	26
Coexistence of superconductivity and topological phase in kagome metals ANb3Bi5 (A = K, Rb, Cs)	26
A rule-free workflow for the automated generation of databases from scientific literature	26
Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet	26
Mechanism of keyhole pore formation in metal additive manufacturing	26
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer	26
Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications	26
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration	26
Topology-optimized thermal metamaterials traversing full-parameter anisotropic space	26
Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3	26
Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction	26
Rapid and flexible segmentation of electron microscopy data using few-shot machine learning	26
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature	25
Deep learning potential model of displacement damage in hafnium oxide ferroelectric films	25
Factorial design analytics on effects of material parameter uncertainties in multiphysics modeling of additive manufacturing	25
Recent advances and applications of deep learning methods in materials science	25
Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom	25
Predicting electronic screening for fast Koopmans spectral functional calculations	25
Self-supervised probabilistic models for exploring shape memory alloys	25
High pressure suppression of plasticity due to an overabundance of shear embryo formation	25
Realistic magnetic thermodynamics by local quantization of a semiclassical Heisenberg model	25
Effect of spin-orbit coupling on the high harmonics from the topological Dirac semimetal Na3Bi	24
Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide	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
Tunable dynamical magnetoelectric effect in antiferromagnetic topological insulator MnBi2Te4 films	24
Missed ferroelectricity in methylammonium lead iodide	24
Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride	24
Accelerated discovery of eutectic compositionally complex alloys by generative machine learning	24