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papers
39.4K(top 10%)
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impact factor
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Top Articles

#TitleJournalYearCitations
1The ReaxFF reactive force-field: development, applications and future directionsNpj Computational Materials20161,319
2Recent advances and applications of machine learning in solid-state materials scienceNpj Computational Materials20191,289
3The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energiesNpj Computational Materials20151,200
4Machine learning in materials informatics: recent applications and prospectsNpj Computational Materials20171,013
5Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteriesNpj Computational Materials2018961
6A general-purpose machine learning framework for predicting properties of inorganic materialsNpj Computational Materials2016922
7Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation studyNpj Computational Materials2018501
8A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalystsNpj Computational Materials2019480
9Computational understanding of Li-ion batteriesNpj Computational Materials2016411
10A strategy to apply machine learning to small datasets in materials scienceNpj Computational Materials2018404
11On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspectiveNpj Computational Materials2016399
12Precision and efficiency in solid-state pseudopotential calculationsNpj Computational Materials2018390
13Plasmon-enhanced light–matter interactions and applicationsNpj Computational Materials2019334
14Active learning in materials science with emphasis on adaptive sampling using uncertainties for targeted designNpj Computational Materials2019315
15New frontiers for the materials genome initiativeNpj Computational Materials2019312
16Machine learning enabled autonomous microstructural characterization in 3D samplesNpj Computational Materials2020308
17Machine learning modeling of superconducting critical temperatureNpj Computational Materials2018274
18Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloysNpj Computational Materials2019251
19Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyondNpj Computational Materials2016246
20Statistical variances of diffusional properties from ab initio molecular dynamics simulationsNpj Computational Materials2018240
21Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithmNpj Computational Materials2019234
22Autonomy in materials research: a case study in carbon nanotube growthNpj Computational Materials2016233
23Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayersNpj Computational Materials2018226
24Recent advances and applications of deep learning methods in materials scienceNpj Computational Materials2022207
25On-the-fly active learning of interpretable Bayesian force fields for atomistic rare eventsNpj Computational Materials2020199
26Computationally predicted energies and properties of defects in GaNNpj Computational Materials2017196
27Solving the electronic structure problem with machine learningNpj Computational Materials2019191
28Machine learning for perovskite materials design and discoveryNpj Computational Materials2021189
29A universal strategy for the creation of machine learning-based atomistic force fieldsNpj Computational Materials2017188
30Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methodsNpj Computational Materials2019186
31Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloyNpj Computational Materials2021186
32The joint automated repository for various integrated simulations (JARVIS) for data-driven materials designNpj Computational Materials2020181
33Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networksNpj Computational Materials2019177
34Machine learning guided appraisal and exploration of phase design for high entropy alloysNpj Computational Materials2019171
35Atomistic Line Graph Neural Network for improved materials property predictionsNpj Computational Materials2021159
36Efficient first-principles prediction of solid stability: Towards chemical accuracyNpj Computational Materials2018157
37Machine learning hydrogen adsorption on nanoclusters through structural descriptorsNpj Computational Materials2018156
38Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learningNpj Computational Materials2020156
39Inverse-designed spinodoid metamaterialsNpj Computational Materials2020151
40Effective mass and Fermi surface complexity factor from ab initio band structure calculationsNpj Computational Materials2017145
41Deep learning approach based on dimensionality reduction for designing electromagnetic nanostructuresNpj Computational Materials2020139
42Genetic algorithms for computational materials discovery accelerated by machine learningNpj Computational Materials2019136
43Discovery of high-entropy ceramics via machine learningNpj Computational Materials2020133
44De novo exploration and self-guided learning of potential-energy surfacesNpj Computational Materials2019132
45Virtual screening of inorganic materials synthesis parameters with deep learningNpj Computational Materials2017131
46Identifying Pb-free perovskites for solar cells by machine learningNpj Computational Materials2019129
47Physics and applications of charged domain wallsNpj Computational Materials2018128
48Coarse-graining auto-encoders for molecular dynamicsNpj Computational Materials2019122
49Completing density functional theory by machine learning hidden messages from moleculesNpj Computational Materials2020121
50Using machine learning and a data-driven approach to identify the small fatigue crack driving force in polycrystalline materialsNpj Computational Materials2018120