npj Computational Materials

Article	Citations
Author Correction: Phonon-limited mobility for electrons and holes in highly-strained silicon	510
Rapid high-fidelity quantum simulations using multi-step nonlinear autoregression and graph embeddings	338
MGNN: Moment Graph Neural Network for Universal Molecular Potentials	260
Constructing multicomponent cluster expansions with machine-learning and chemical embedding	181
The coupling of carbon non-stoichiometry and short-range order in governing mechanical properties of high-entropy ceramics	170
Accurate piezoelectric tensor prediction with equivariant attention tensor graph neural network	167
Cellular automaton simulation and experimental validation of eutectic transformation during solidification of Al-Si alloys	153
Compositionally restricted attention-based network for materials property predictions	148
How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study	141
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials	136
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients	135
A rule-free workflow for the automated generation of databases from scientific literature	134
Identifying the ground state structures of point defects in solids	121
The best thermoelectrics revisited in the quantum limit	119
Automated mixing of maximally localized Wannier functions into target manifolds	117
Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model	112
A deep generative modeling architecture for designing lattice-constrained perovskite materials	107
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	104
Development of the reactive force field and silicon dry/wet oxidation process modeling	100
Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning	99
Sparse representation for machine learning the properties of defects in 2D materials	98
Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60	95
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	94
Moiré potential renormalization and ultra-flat bands induced by quasiparticle-plasmon coupling	89
Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet	84

Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study	82
Machine-learning driven global optimization of surface adsorbate geometries	82
Helium incorporation induced direct-gap silicides	81
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer	80
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	80
Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells	79
Glass transition temperature prediction of disordered molecular solids	77
Comparing crystal structures with symmetry and geometry	77
Author Correction: Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations	77
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states	75
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	74
Computational synthesis of substrates by crystal cleavage	73
Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling	71
Author Correction: Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials	70
Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3	69
Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding	68
Microscopic theory of light-induced ultrafast skyrmion excitation in transition metal films	66
Visualizing temperature-dependent phase stability in high entropy alloys	65
Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current	64
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies	63
Emergent topological states via digital (001) oxide superlattices	61
Abnormal nonlinear optical responses on the surface of topological materials	60
Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline	60
Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5	60
Emergence of instability-driven domains in soft stratified materials	60
Resonant tunneling in disordered borophene nanoribbons with line defects	59
Predicting glass structure by physics-informed machine learning	58
Classifying handedness in chiral nanomaterials using label error robust deep learning	58
Degradation mechanism analysis of LiNi0.5Co0.2Mn0.3O2 single crystal cathode materials through machine learning	58
A machine-learned interatomic potential for silica and its relation to empirical models	58
cmtj: Simulation package for analysis of multilayer spintronic devices	57
Spin-phonon decoherence in solid-state paramagnetic defects from first principles	56
Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks	55
Accelerating GW calculations through machine-learned dielectric matrices	55
Performance of two complementary machine-learned potentials in modelling chemically complex systems	55
A deep learning framework to emulate density functional theory	54
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations	54
Mechanical-electrical-chemical coupling study on the stabilization of a hafnia-based ferroelectric phase	53
Adaptive finite differencing in high accuracy electronic structure calculations	52
Molecular identification with atomic force microscopy and conditional generative adversarial networks	51
Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2	51
Author Correction: A rule-free workflow for the automated generation of databases from scientific literature	51
Candidate ferroelectrics via ab initio high-throughput screening of polar materials	51
Coupled cluster finite temperature simulations of periodic materials via machine learning	51
JARVIS-Leaderboard: a large scale benchmark of materials design methods	50
X-ray scattering tensor tomography based finite element modelling of heterogeneous materials	50
Giant piezoelectricity driven by Thouless pump in conjugated polymers	49
Nonlinear dynamics of directly coupled skyrmions in ferrimagnetic spin torque nano-oscillators	49
Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics	49
Machine learning potential assisted exploration of complex defect potential energy surfaces	48

Uncertainty-aware particle segmentation for electron microscopy at varied length scales	47
Physics-inspired transfer learning for ML-prediction of CNT band gaps from limited data	47
Coexistence of superconductivity and topological phase in kagome metals ANb3Bi5 (A = K, Rb, Cs)	47
Symmetry-driven half-integer conductance quantization in Cobalt–fulvalene sandwich nanowire	47
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2	47
Intrinsic single-layer multiferroics in transition-metal-decorated chromium trihalides	46
Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification	46
Understanding and tuning negative longitudinal piezoelectricity in hafnia	45
Dynamical phase-field model of cavity electromagnonic systems	44
Author Correction: Emergent topological states via digital (001) oxide superlattices	44
MD-HIT: Machine learning for material property prediction with dataset redundancy control	44
Active learning of ternary alloy structures and energies	44
Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations	43
A unified moment tensor potential for silicon, oxygen, and silica	43
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations	43
Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network	43
Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications	42
Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass	42
Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration	41
Electronic correlation in nearly free electron metals with beyond-DFT methods	41
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics	41
Prediction of stable Li-Sn compounds: boosting ab initio searches with neural network potentials	41
Forecasting of in situ electron energy loss spectroscopy	40
Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework	40
Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning	40
Pettifor maps of complex ternary two-dimensional transition metal sulfides	40
Author Correction: Active learning for accelerated design of layered materials	40
Recommender system for discovery of inorganic compounds	40
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	39
Hubbard U through polaronic defect states	39
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	39
Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material	39
Driving forces for ultrafast laser-induced sp2 to sp3 structural transformation in graphite	39
The kinetics of static recovery by dislocation climb	38
Primitive to conventional geometry projection for efficient phonon transport calculations	38
Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs	38
Accelerating crystal structure search through active learning with neural networks for rapid relaxations	38
Phase-field modeling of coupled bulk photovoltaic effect and ferroelectric domain manipulation at ultrafast timescales	38
Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe	38
Discrepancies and error evaluation metrics for machine learning interatomic potentials	37
Machine learning Hubbard parameters with equivariant neural networks	37
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration	37
Accelerating material design with the generative toolkit for scientific discovery	36
Quantum anomalous hall effect in collinear antiferromagnetism	36
Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction	36
Detecting lithium plating dynamics in a solid-state battery with operando X-ray computed tomography using machine learning	36
Multiscale modeling of ultrafast melting phenomena	36
Machine learning-aided first-principles calculations of redox potentials	35
Machine learning enhanced analysis of EBSD data for texture representation	35
The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity	35
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	35
High-throughput deformation potential and electrical transport calculations	34
Recent progress of artificial intelligence for liquid-vapor phase change heat transfer	34
MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art	34
Mechanism of keyhole pore formation in metal additive manufacturing	34
Topology-optimized thermal metamaterials traversing full-parameter anisotropic space	34
Closed-loop superconducting materials discovery	34
Correcting the corrections for charged defects in crystals	33
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	33
Ultra-fast interpretable machine-learning potentials	33
Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures	33
A critical examination of robustness and generalizability of machine learning prediction of materials properties	33
Rapid and flexible segmentation of electron microscopy data using few-shot machine learning	32
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys	32
Topology-enhanced mechanical stability of swelling nanoporous electrodes	32
Microstructure segmentation with deep learning encoders pre-trained on a large microscopy dataset	32
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	32
Machine-learning-based intelligent framework for discovering refractory high-entropy alloys with improved high-temperature yield strength	32
Efficient screening framework for organic solar cells with deep learning and ensemble learning	32
Giant room temperature elastocaloric effect in metal-free thin-film perovskites	32
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	31
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe	31
Machine learning potentials for metal-organic frameworks using an incremental learning approach	31
Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy	31
In silico screening for As/Se-free ovonic threshold switching materials	31
Non-synchronous bulk photovoltaic effect in two-dimensional interlayer-sliding ferroelectrics	31
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	31
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon	31
Diverse electronic and magnetic properties of CrS2 enabling strain-controlled 2D lateral heterostructure spintronic devices	30
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures	30

Recent advances and applications of deep learning methods in materials science	30
Active learning of effective Hamiltonian for super-large-scale atomic structures	30
Composition design of high-entropy alloys with deep sets learning	30
Installing a molecular truss beam stabilizes MOF structures	30
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	30
A planar defect spin sensor in a two-dimensional material susceptible to strain and electric fields	30
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	30
MatSciBERT: A materials domain language model for text mining and information extraction	30
Shear induced deformation twinning evolution in thermoelectric InSb	29
High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor	29
Photoexcitation induced magnetic phase transition and spin dynamics in antiferromagnetic MnPS3 monolayer	29
High pressure suppression of plasticity due to an overabundance of shear embryo formation	29
Mapping microstructure to shock-induced temperature fields using deep learning	29
Phase classification of multi-principal element alloys via interpretable machine learning	29
Sign-reversible valley-dependent Berry phase effects in 2D valley-half-semiconductors	29
Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity	29
Light-harvesting properties of photocatalyst supports—no photon left behind	29
Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database	29
Spin-splitting above room-temperature in Janus Mn2ClSeH antiferromagnetic semiconductor with a large out-of-plane piezoelectricity	29
Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set	29
Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5	28
Effect of spin-orbit coupling on the high harmonics from the topological Dirac semimetal Na3Bi	28
First principles calculations of carrier dynamics of screw dislocation	28
Predicting the lattice thermal conductivity of alloyed compounds from the perspective of configurational entropy	28
Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions	28
Machine learning assisted prediction of organic salt structure properties	28
Deep learning potential model of displacement damage in hafnium oxide ferroelectric films	28
A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3	28
EFTGAN: Elemental features and transferring corrected data augmentation for the study of high-entropy alloys	28
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows	28
First-principles predictions of HfO2-based ferroelectric superlattices	28
Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals	28
Generalization of the mixed-space cluster expansion method for arbitrary lattices	28
Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band at room temperature	28
Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide	27
Ferroelectricity at the extreme thickness limit in the archetypal antiferroelectric PbZrO3	27
An extended computational approach for point-defect equilibria in semiconductor materials	27
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	27
Dilute carbon in H3S under pressure	27
Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells	27
Grain boundary effects in high-temperature liquid-metal dealloying: a multi-phase field study	27
Machine learning sparse tight-binding parameters for defects	27
Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy	27
Multifunctional two-dimensional van der Waals Janus magnet Cr-based dichalcogenide halides	27
Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5	27
High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework	27
Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential	27
Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks	26
Electronic fingerprint mechanism of NOx sensor based on single-material SnP3 logical junction	26
Simultaneous enhancement in electrical conductivity and Seebeck coefficient by single- to double-valley transition in a Dirac-like band	26
Creation of crystal structure reproducing X-ray diffraction pattern without using database	26
A unified field theory of topological defects and non-linear local excitations	26
End-to-end differentiability and tensor processing unit computing to accelerate materials’ inverse design	26
Factorial design analytics on effects of material parameter uncertainties in multiphysics modeling of additive manufacturing	26
Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials	26
Tunable valley band and exciton splitting by interlayer orbital hybridization	26
Point process microstructural model of metallic thin films with implications for coarsening	26
Greatly enhanced tunneling electroresistance in ferroelectric tunnel junctions with a double barrier design	26
Author Correction: Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites	26
Dual activation and C-C coupling on single atom catalyst for CO2 photoreduction	26
Symmetric or asymmetric glide resistance to twinning disconnection?	26
Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density	26
Realistic magnetic thermodynamics by local quantization of a semiclassical Heisenberg model	26
Curvature-controlled band alignment transition in 1D van der Waals heterostructures	26
Missed ferroelectricity in methylammonium lead iodide	26
High-throughput analysis of Fröhlich-type polaron models	26
Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8	25
Author Correction: A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer	25
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	25
Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics	25
Automated analysis of surface facets: the example of cesium telluride	25
Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer	25
Superconductivity in unconventional metals	25
Rotational magnetoelectric switching in orthorhombic multiferroics	25
Enhancing deep learning predictive models with HAPPY (Hierarchically Abstracted rePeat unit of PolYmers) representation	25
Surface-dominated conductance scaling in Weyl semimetal NbAs	25
Q-RBSA: high-resolution 3D EBSD map generation using an efficient quaternion transformer network	25
Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom	25
Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning	25
Spectral operator representations	24
Accelerating the discovery of acceptor materials for organic solar cells by deep learning	24
Learning dislocation dynamics mobility laws from large-scale MD simulations	24
Machine learning driven performance for hole transport layer free carbon-based perovskite solar cells	24
Publisher Correction: Machine learning-aided first-principles calculations of redox potentials	24
Intrinsic multiferroicity in molybdenum oxytrihalides nanowires	24
Local-distortion-informed exceptional multicomponent transition-metal carbides uncovered by machine learning	24
Chemical ordering and magnetism in face-centered cubic CrCoNi alloy	24
Predicting column heights and elemental composition in experimental transmission electron microscopy images of high-entropy oxides using deep learning	24
Towards end-to-end structure determination from x-ray diffraction data using deep learning	24
High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy	24
Statistical learning of engineered topological phases in the kagome superlattice of AV3Sb5	23
Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue	23
Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness	23
Author Correction: Inverse design of two-dimensional materials with invertible neural networks	23
Proposed hydrogen kagome metal with charge density wave state and enhanced superconductivity	23