npj Computational Materials

Article	Citations
How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study	426
Computational synthesis of substrates by crystal cleavage	274
Degradation mechanism analysis of LiNi0.5Co0.2Mn0.3O2 single crystal cathode materials through machine learning	185
Molecular identification with atomic force microscopy and conditional generative adversarial networks	144
Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials	137
Topology-enhanced mechanical stability of swelling nanoporous electrodes	136
Machine learning Hubbard parameters with equivariant neural networks	134
Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials	126
Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms	111
Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures	111
cmtj: Simulation package for analysis of multilayer spintronic devices	108
Correcting the corrections for charged defects in crystals	106
Microscopic theory of light-induced ultrafast skyrmion excitation in transition metal films	102
Candidate ferroelectrics via ab initio high-throughput screening of polar materials	102
High-throughput deformation potential and electrical transport calculations	100
Emergence of instability-driven domains in soft stratified materials	99
Cellular automaton simulation and experimental validation of eutectic transformation during solidification of Al-Si alloys	92
An atomistic approach for the structural and electronic properties of twisted bilayer graphene-boron nitride heterostructures	89
The best thermoelectrics revisited in the quantum limit	86
Coexistence of superconductivity and topological phase in kagome metals ANb3Bi5 (A = K, Rb, Cs)	81
Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework	80
MaterialsAtlas.org: a materials informatics web app platform for materials discovery and survey of state-of-the-art	79
Performance of two complementary machine-learned potentials in modelling chemically complex systems	75
Prediction of stable Li-Sn compounds: boosting ab initio searches with neural network potentials	75
Recommender system for discovery of inorganic compounds	74

Bridging microscopy with molecular dynamics and quantum simulations: an atomAI based pipeline	72
Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics	72
Development of the reactive force field and silicon dry/wet oxidation process modeling	68
Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network	66
Accelerating GW calculations through machine-learned dielectric matrices	65
Primitive to conventional geometry projection for efficient phonon transport calculations	65
Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations	62
A deep generative modeling architecture for designing lattice-constrained perovskite materials	61
Forecasting of in situ electron energy loss spectroscopy	61
Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe	60
Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60	59
Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics	58
Symmetry-driven half-integer conductance quantization in Cobalt–fulvalene sandwich nanowire	57
Calculation and interpretation of classical turning surfaces in solids	56
Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration	56
Machine learning enhanced analysis of EBSD data for texture representation	56
Intrinsic single-layer multiferroics in transition-metal-decorated chromium trihalides	55
Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients	53
Predicting glass structure by physics-informed machine learning	52
Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification	51
Moiré potential renormalization and ultra-flat bands induced by quasiparticle-plasmon coupling	51
Glass transition temperature prediction of disordered molecular solids	51
Active learning of ternary alloy structures and energies	50
Abnormal nonlinear optical responses on the surface of topological materials	49
Giant piezoelectricity driven by Thouless pump in conjugated polymers	48
Recent progress of artificial intelligence for liquid-vapor phase change heat transfer	48
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer	48
Physics-inspired transfer learning for ML-prediction of CNT band gaps from limited data	48
Spin-phonon decoherence in solid-state paramagnetic defects from first principles	47
Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2	47
Adaptive finite differencing in high accuracy electronic structure calculations	47
Helium incorporation induced direct-gap silicides	47
Relativistic domain-wall dynamics in van der Waals antiferromagnet MnPS3	46
Understanding and tuning negative longitudinal piezoelectricity in hafnia	46
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer	45
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides	44
The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity	44
A deep learning framework to emulate density functional theory	43
Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking	43
Deep learning ferroelectric polarization distributions from STEM data via with and without atom finding	43
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states	43
Compositionally restricted attention-based network for materials property predictions	43
Resonant tunneling in disordered borophene nanoribbons with line defects	42
Pettifor maps of complex ternary two-dimensional transition metal sulfides	42
Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet	40
Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration	40
Machine learning potential assisted exploration of complex defect potential energy surfaces	40
Sparse representation for machine learning the properties of defects in 2D materials	40
Electronic correlation in nearly free electron metals with beyond-DFT methods	39
Computational engineering of the oxygen electrode-electrolyte interface in solid oxide fuel cells	38

Optimal band structure for thermoelectrics with realistic scattering and bands	38
Nonlinear dynamics of directly coupled skyrmions in ferrimagnetic spin torque nano-oscillators	38
A critical examination of robustness and generalizability of machine learning prediction of materials properties	38
Giant room temperature elastocaloric effect in metal-free thin-film perovskites	37
Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe	37
Dynamical phase-field model of cavity electromagnonic systems	37
Classifying handedness in chiral nanomaterials using label error robust deep learning	37
Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material	37
Composition design of high-entropy alloys with deep sets learning	36
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys	36
In silico screening for As/Se-free ovonic threshold switching materials	36
Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current	36
Multiscale modeling of ultrafast melting phenomena	36
Automated mixing of maximally localized Wannier functions into target manifolds	36
MD-HIT: Machine learning for material property prediction with dataset redundancy control	36
Hubbard U through polaronic defect states	36
Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning	36
A planar defect spin sensor in a two-dimensional material susceptible to strain and electric fields	35
Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks	35
The kinetics of static recovery by dislocation climb	35
Closed-loop superconducting materials discovery	35
Driving forces for ultrafast laser-induced sp2 to sp3 structural transformation in graphite	34
Efficient screening framework for organic solar cells with deep learning and ensemble learning	34
Machine learning potentials for metal-organic frameworks using an incremental learning approach	34
Machine-learning driven global optimization of surface adsorbate geometries	34
Accelerating material design with the generative toolkit for scientific discovery	34
Robust combined modeling of crystalline and amorphous silicon grain boundary conductance by machine learning	33
Recent advances and applications of deep learning methods in materials science	33
Analytical and numerical modeling of optical second harmonic generation in anisotropic crystals using ♯SHAARP package	32
Uncertainty-aware particle segmentation for electron microscopy at varied length scales	32
Mechanism of keyhole pore formation in metal additive manufacturing	32
High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials	31
Visualizing temperature-dependent phase stability in high entropy alloys	31
Installing a molecular truss beam stabilizes MOF structures	31
Mechanical-electrical-chemical coupling study on the stabilization of a hafnia-based ferroelectric phase	31
Topology-optimized thermal metamaterials traversing full-parameter anisotropic space	31
Identifying the ground state structures of point defects in solids	31
Discrepancies and error evaluation metrics for machine learning interatomic potentials	31
A unified moment tensor potential for silicon, oxygen, and silica	31
Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond	30
JARVIS-Leaderboard: a large scale benchmark of materials design methods	30
Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy	30
Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model	30
X-ray scattering tensor tomography based finite element modelling of heterogeneous materials	30
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2	29
Non-synchronous bulk photovoltaic effect in two-dimensional interlayer-sliding ferroelectrics	29
Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal	29
Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling	29
Microstructure segmentation with deep learning encoders pre-trained on a large microscopy dataset	29
Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles	29
Robust and tunable Weyl phases by coherent infrared phonons in ZrTe5	28
RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics	28
Quantum anomalous hall effect in collinear antiferromagnetism	28
Coupled cluster finite temperature simulations of periodic materials via machine learning	28
Rapid and flexible segmentation of electron microscopy data using few-shot machine learning	28
Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction	28
A machine-learned interatomic potential for silica and its relation to empirical models	28
Deep learning for development of organic optoelectronic devices: efficient prescreening of hosts and emitters in deep-blue fluorescent OLEDs	28
Detecting lithium plating dynamics in a solid-state battery with operando X-ray computed tomography using machine learning	28
Machine-learning-based intelligent framework for discovering refractory high-entropy alloys with improved high-temperature yield strength	28
Data driven discovery of conjugated polyelectrolytes for optoelectronic and photocatalytic applications	27
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon	27
Comparing crystal structures with symmetry and geometry	27
Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass	27
Ultra-fast interpretable machine-learning potentials	27
Author Correction: Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials	26
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations	26
MatSciBERT: A materials domain language model for text mining and information extraction	26
First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example	26
Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies	26
Diverse electronic and magnetic properties of CrS2 enabling strain-controlled 2D lateral heterostructure spintronic devices	26
Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations	26
Author Correction: A rule-free workflow for the automated generation of databases from scientific literature	26
Machine learning-aided first-principles calculations of redox potentials	26
Emergent topological states via digital (001) oxide superlattices	26
Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning	26
Author Correction: Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations	26
Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys	26
Author Correction: Active learning for accelerated design of layered materials	26
Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study	25

Author Correction: Emergent topological states via digital (001) oxide superlattices	25
Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5	25
A rule-free workflow for the automated generation of databases from scientific literature	25
Predicting carbon nanotube forest attributes and mechanical properties using simulated images and deep learning	25
Conversion of twisted light to twisted excitons using carbon nanotubes	24
Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells	24
Realistic magnetic thermodynamics by local quantization of a semiclassical Heisenberg model	24
Strong electron–phonon coupling influences carrier transport and thermoelectric performances in group-IV/V elemental monolayers	24
Rotational magnetoelectric switching in orthorhombic multiferroics	24
Shear induced deformation twinning evolution in thermoelectric InSb	24
Statistical learning of engineered topological phases in the kagome superlattice of AV3Sb5	24
Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis	23
Machine learning driven performance for hole transport layer free carbon-based perovskite solar cells	23
Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride	23
Ensemble learning-iterative training machine learning for uncertainty quantification and automated experiment in atom-resolved microscopy	23
High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code	23
Machine learning-based discovery of vibrationally stable materials	23
Photoexcitation induced magnetic phase transition and spin dynamics in antiferromagnetic MnPS3 monolayer	23
AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes	23
Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8	23
Thermal conductivity of glasses: first-principles theory and applications	23
Enhancing first-principles simulations of complex solid-state ion conductors using topological analysis of procrystal electron density	23
A graph based approach to model charge transport in semiconducting polymers	23
Deep learning generative model for crystal structure prediction	23
Self-supervised probabilistic models for exploring shape memory alloys	23
Data-driven design of novel lightweight refractory high-entropy alloys with superb hardness and corrosion resistance	23
Large anomalous Hall, Nernst effect and topological phases in the 3d-4d/5d-based oxide double perovskites	23
Dilute carbon in H3S under pressure	23
Dual activation and C-C coupling on single atom catalyst for CO2 photoreduction	22
Electronic fingerprint mechanism of NOx sensor based on single-material SnP3 logical junction	22
Machine learning sparse tight-binding parameters for defects	22
Missed ferroelectricity in methylammonium lead iodide	22
High-throughput analysis of Fröhlich-type polaron models	22
Leveraging language representation for materials exploration and discovery	22
Curvature-controlled band alignment transition in 1D van der Waals heterostructures	22
Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis	22
Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom	22
Mapping microstructure to shock-induced temperature fields using deep learning	22
Cross-scale covariance for material property prediction	22
Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy	22
Surface-dominated conductance scaling in Weyl semimetal NbAs	22
Point process microstructural model of metallic thin films with implications for coarsening	22
Ultrafast laser-driven topological spin textures on a 2D magnet	21
Rational design of chemically complex metallic glasses by hybrid modeling guided machine learning	21
Sampling-accelerated prediction of phonon scattering rates for converged thermal conductivity and radiative properties	21
Machine learning for automated experimentation in scanning transmission electron microscopy	21
Enhancing deep learning predictive models with HAPPY (Hierarchically Abstracted rePeat unit of PolYmers) representation	21
Thermodynamical and topological properties of metastable Fe3Sn	21
Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning	21
Phase classification of multi-principal element alloys via interpretable machine learning	21
Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions	21
Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles	21
Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty	21
Supercurrent decay in ballistic magnetic Josephson junctions	21
Understanding and design of metallic alloys guided by phase-field simulations	21
Imaging atomic-scale chemistry from fused multi-modal electron microscopy	21
Machine learning-driven synthesis of TiZrNbHfTaC5 high-entropy carbide	21
Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials	21
Systematic softening in universal machine learning interatomic potentials	21
Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential	20
Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics	20
Exploiting the quantum mechanically derived force field for functional materials simulations	20
Sign-reversible valley-dependent Berry phase effects in 2D valley-half-semiconductors	20
Tracking perovskite crystallization via deep learning-based feature detection on 2D X-ray scattering data	20
First-principles search of hot superconductivity in La-X-H ternary hydrides	20
Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support	20
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice	20
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows	20
Modeling and simulation of microstructure in metallic systems based on multi-physics approaches	20
Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters	20
Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics	20
An anisotropic lattice Boltzmann - phase field model for dendrite growth and movement in rapid solidification of binary alloys	20
Predicting temperature-dependent ultimate strengths of body-centered-cubic (BCC) high-entropy alloys	20
Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture	20
Greatly enhanced tunneling electroresistance in ferroelectric tunnel junctions with a double barrier design	20
Light-harvesting properties of photocatalyst supports—no photon left behind	19
Generative adversarial network (GAN) enabled Statistically equivalent virtual microstructures (SEVM) for modeling cold spray formed bimodal polycrystals	19
CELL: a Python package for cluster expansion with a focus on complex alloys	19
Towards end-to-end structure determination from x-ray diffraction data using deep learning	19
Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals	19
Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set	19
Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results	19
Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching	19
A machine learning framework for damage mechanism identification from acoustic emissions in unidirectional SiC/SiC composites	19
Computational high-throughput screening of alloy nanoclusters for electrocatalytic hydrogen evolution	19
Finite-size correction for slab supercell calculations of materials with spontaneous polarization	19
Local-distortion-informed exceptional multicomponent transition-metal carbides uncovered by machine learning	19
Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks	19
Data-driven discovery of 2D materials by deep generative models	19
Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene	19
Simultaneous enhancement in electrical conductivity and Seebeck coefficient by single- to double-valley transition in a Dirac-like band	19
Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness	19
Machine learning assisted prediction of organic salt structure properties	19
Creation of crystal structure reproducing X-ray diffraction pattern without using database	19
Tunable dynamical magnetoelectric effect in antiferromagnetic topological insulator MnBi2Te4 films	19