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Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-15 Romain Taureau, Marco Cherubini, Tommaso Morresi, Michele Casula
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Automated all-functionals infrared and Raman spectra npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-15 Lorenzo Bastonero, Nicola Marzari
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A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-15 Lucia Allara, Federica Bertolotti, Antonietta Guagliardi
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Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8 npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-14 Vladislav Borisov, Nastaran Salehi, Manuel Pereiro, Anna Delin, Olle Eriksson
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Efficient finite strain elasticity solver for phase-field simulations npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-14 Oleg Shchyglo, Muhammad Adil Ali, Hesham Salama
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Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-12 Zhigang Gui, Haiyan Zhu, Zhe Wang, M. Umar Farooq, Laurent Bellaiche, Li Huang
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X-ray scattering tensor tomography based finite element modelling of heterogeneous materials npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-11 Robert M. Auenhammer, Jisoo Kim, Carolyn Oddy, Lars P. Mikkelsen, Federica Marone, Marco Stampanoni, Leif E. Asp
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Prediction of electrode microstructure evolutions with physically constrained unsupervised image-to-image translation networks npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-09 Anna Sciazko, Yosuke Komatsu, Takaaki Shimura, Naoki Shikazono
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Nonlinear dynamics of directly coupled skyrmions in ferrimagnetic spin torque nano-oscillators npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-08 Laichuan Shen, Lei Qiu, Ka Shen
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Deep learning for three-dimensional segmentation of electron microscopy images of complex ceramic materials npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-05 Yu Hirabayashi, Haruka Iga, Hiroki Ogawa, Shinnosuke Tokuta, Yusuke Shimada, Akiyasu Yamamoto
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Incorporating long-range electrostatics in neural network potentials via variational charge equilibration from shortsighted ingredients npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-04 Yusuf Shaidu, Franco Pellegrini, Emine Küçükbenli, Ruggero Lot, Stefano de Gironcoli
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Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-28 Antonio Sanna, Tiago F. T. Cerqueira, Yue-Wen Fang, Ion Errea, Alfred Ludwig, Miguel A. L. Marques
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Integrated analysis of X-ray diffraction patterns and pair distribution functions for machine-learned phase identification npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-28 Nathan J. Szymanski, Sean Fu, Ellen Persson, Gerbrand Ceder
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Robust training of machine learning interatomic potentials with dimensionality reduction and stratified sampling npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-26 Ji Qi, Tsz Wai Ko, Brandon C. Wood, Tuan Anh Pham, Shyue Ping Ong
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Machine vision-based detections of transparent chemical vessels toward the safe automation of material synthesis npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-22 Leslie Ching Ow Tiong, Hyuk Jun Yoo, Nayeon Kim, Chansoo Kim, Kwan-Young Lee, Sang Soo Han, Donghun Kim
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Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-21 Prashanth Srinivasan, David Demuriya, Blazej Grabowski, Alexander Shapeev
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Real space characterization of nonlinear hall effect in confined directions npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-20 Sheng Luo, Chuang-Han Hsu, Guoqing Chang, Arun Bansil, Hsin Lin, Gengchiau Liang
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Crystal net catalog of model flat band materials npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-20 Paul M. Neves, Joshua P. Wakefield, Shiang Fang, Haimi Nguyen, Linda Ye, Joseph G. Checkelsky
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Automated analysis of surface facets: the example of cesium telluride npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-20 Holger-Dietrich Saßnick, Caterina Cocchi
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Physics guided heat source for quantitative prediction of IN718 laser additive manufacturing processes npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-19 Abdullah Al Amin, Yangfan Li, Ye Lu, Xiaoyu Xie, Zhengtao Gan, Satyajit Mojumder, Gregory J. Wagner, Wing Kam Liu
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Perturbative solution of fermionic sign problem in quantum Monte Carlo computations npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-15 Sergei Iskakov, Mikhail I. Katsnelson, Alexander I. Lichtenstein
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PySAGES: flexible, advanced sampling methods accelerated with GPUs npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-14 Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus, Riccardo Alessandri, Siva Dasetty, Trung D. Nguyen, Cintia A. Menéndez, Yiheng Wu, Yezhi Jin, Yinan Xu, Samuel Varner, John A. Parker, Andrew L. Ferguson, Jonathan K. Whitmer, Juan J. de Pablo
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Tomography-based digital twin of Nd-Fe-B permanent magnets npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-12 Anton Bolyachkin, Ekaterina Dengina, Nikita Kulesh, Xin Tang, Hossein Sepehri-Amin, Tadakatsu Ohkubo, Kazuhiro Hono
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Unraveling the crystallization kinetics of the Ge2Sb2Te5 phase change compound with a machine-learned interatomic potential npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-10 Omar Abou El Kheir, Luigi Bonati, Michele Parrinello, Marco Bernasconi
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Generative adversarial network (GAN) enabled Statistically equivalent virtual microstructures (SEVM) for modeling cold spray formed bimodal polycrystals npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-07 Brayan Murgas, Joshua Stickel, Somnath Ghosh
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Sampling-accelerated prediction of phonon scattering rates for converged thermal conductivity and radiative properties npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-07 Ziqi Guo, Zherui Han, Dudong Feng, Guang Lin, Xiulin Ruan
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Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-06 Jiongzhi Zheng, Changpeng Lin, Chongjia Lin, Geoffroy Hautier, Ruiqiang Guo, Baoling Huang
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A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-03 Arpan Biswas, Yongtao Liu, Nicole Creange, Yu-Chen Liu, Stephen Jesse, Jan-Chi Yang, Sergei V. Kalinin, Maxim A. Ziatdinov, Rama K. Vasudevan
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No ground truth needed: unsupervised sinogram inpainting for nanoparticle electron tomography (UsiNet) to correct missing wedges npj Comput. Mater. (IF 9.7) Pub Date : 2024-02-02 Lehan Yao, Zhiheng Lyu, Jiahui Li, Qian Chen
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Superconductivity in unconventional metals npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-30 Zhilong Yang, Haohao Sheng, Zhaopeng Guo, Ruihan Zhang, Quansheng Wu, Hongming Weng, Zhong Fang, Zhijun Wang
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Q-RBSA: high-resolution 3D EBSD map generation using an efficient quaternion transformer network npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-30 Devendra K. Jangid, Neal R. Brodnik, McLean P. Echlin, Chandrakanth Gudavalli, Connor Levenson, Tresa M. Pollock, Samantha H. Daly, B. S. Manjunath
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Application of machine learning to assess the influence of microstructure on twin nucleation in Mg alloys npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-30 Biaobiao Yang, Valentin Vassilev-Galindo, Javier Llorca
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Ultrafast Bragg coherent diffraction imaging of epitaxial thin films using deep complex-valued neural networks npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-29 Xi Yu, Longlong Wu, Yuewei Lin, Jiecheng Diao, Jialun Liu, Jörg Hallmann, Ulrike Boesenberg, Wei Lu, Johannes Möller, Markus Scholz, Alexey Zozulya, Anders Madsen, Tadesse Assefa, Emil S. Bozin, Yue Cao, Hoydoo You, Dina Sheyfer, Stephan Rosenkranz, Samuel D. Marks, Paul G. Evans, David A. Keen, Xi He, Ivan Božović, Mark P. M. Dean, Shinjae Yoo, Ian K. Robinson
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Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-29 Gan Jin, Lixin He
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Machine learning potential assisted exploration of complex defect potential energy surfaces npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-24 Chao Jiang, Chris A. Marianetti, Marat Khafizov, David H. Hurley
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Atomistic simulation assisted error-inclusive Bayesian machine learning for probabilistically unraveling the mechanical properties of solidified metals npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-24 A. Mahata, T. Mukhopadhyay, S. Chakraborty, M. Asle Zaeem
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Systematic determination of a material’s magnetic ground state from first principles npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-23 Andres Tellez-Mora, Xu He, Eric Bousquet, Ludger Wirtz, Aldo H. Romero
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Candidate ferroelectrics via ab initio high-throughput screening of polar materials npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-20 Francesco Ricci, Sebastian E. Reyes-Lillo, Stephanie A. Mack, Jeffrey B. Neaton
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On the dynamical stability of copper-doped lead apatite npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-20 Sun-Woo Kim, Kang Wang, Siyu Chen, Lewis J. Conway, G. Lucian Pascut, Ion Errea, Chris J. Pickard, Bartomeu Monserrat
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Adaptive finite differencing in high accuracy electronic structure calculations npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-20 E. L. Briggs, Wenchang Lu, J. Bernholc
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Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-20 Sandro Wieser, Egbert Zojer
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Molecular identification with atomic force microscopy and conditional generative adversarial networks npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-20 Jaime Carracedo-Cosme, Rubén Pérez
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Accelerating the transition to cobalt-free batteries: a hybrid model for LiFePO4/graphite chemistry npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-17 Gabriele Pozzato, Xueyan Li, Donghoon Lee, Johan Ko, Simona Onori
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Prediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-13 Carlos Escorihuela–Sayalero, Luis Carlos Pardo, Michela Romanini, Nicolas Obrecht, Sophie Loehlé, Pol Lloveras, Josep–Lluís Tamarit, Claudio Cazorla
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Non-collinear magnetic atomic cluster expansion for iron npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-11 Matteo Rinaldi, Matous Mrovec, Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
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Extrapolative prediction of small-data molecular property using quantum mechanics-assisted machine learning npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-10 Hajime Shimakawa, Akiko Kumada, Masahiro Sato
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Deep convolutional neural networks to restore single-shot electron microscopy images npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-09 I. Lobato, T. Friedrich, S. Van Aert
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Donor-acceptor pairs in wide-bandgap semiconductors for quantum technology applications npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-06 Anil Bilgin, Ian N. Hammock, Jeremy Estes, Yu Jin, Hannes Bernien, Alexander A. High, Giulia Galli
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Uncertainty driven active learning of coarse grained free energy models npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-08 Blake R. Duschatko, Jonathan Vandermause, Nicola Molinari, Boris Kozinsky
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Efficient first-principles electronic transport approach to complex band structure materials: the case of n-type Mg3Sb2 npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-06 Zhen Li, Patrizio Graziosi, Neophytos Neophytou
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Deep learning approaches for instantaneous laser absorptance prediction in additive manufacturing npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-05 Runbo Jiang, John Smith, Yu-Tsen Yi, Tao Sun, Brian J. Simonds, Anthony D. Rollett
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Constant inner potential DFT for modelling electrochemical systems under constant potential and bias npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-05 Marko M. Melander, Tongwei Wu, Timo Weckman, Karoliina Honkala
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Obtaining auxetic and isotropic metamaterials in counterintuitive design spaces: an automated optimization approach and experimental characterization npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-03 Timon Meier, Runxuan Li, Stefanos Mavrikos, Brian Blankenship, Zacharias Vangelatos, M. Erden Yildizdag, Costas P. Grigoropoulos
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Structure-aware graph neural network based deep transfer learning framework for enhanced predictive analytics on diverse materials datasets npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-02 Vishu Gupta, Kamal Choudhary, Brian DeCost, Francesca Tavazza, Carelyn Campbell, Wei-keng Liao, Alok Choudhary, Ankit Agrawal
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Full-landscape selection rules of electrons and phonons and temperature-induced effects in 2D silicon and germanium allotropes npj Comput. Mater. (IF 9.7) Pub Date : 2024-01-02 Le Shu, Yujie Xia, Ben Li, Lei Peng, Hezhu Shao, Zengxu Wang, Yan Cen, Heyuan Zhu, Hao Zhang
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An interpretable machine learning strategy for pursuing high piezoelectric coefficients in (K0.5Na0.5)NbO3-based ceramics npj Comput. Mater. (IF 9.7) Pub Date : 2023-12-22 Bowen Ma, Xiao Wu, Chunlin Zhao, Cong Lin, Min Gao, Baisheng Sa, Zhimei Sun
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Finite-temperature screw dislocation core structures and dynamics in α-titanium npj Comput. Mater. (IF 9.7) Pub Date : 2023-12-21 Anwen Liu, Tongqi Wen, Jian Han, David J. Srolovitz
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Machine learning for automated experimentation in scanning transmission electron microscopy npj Comput. Mater. (IF 9.7) Pub Date : 2023-12-20 Sergei V. Kalinin, Debangshu Mukherjee, Kevin Roccapriore, Benjamin J. Blaiszik, Ayana Ghosh, Maxim A. Ziatdinov, Anees Al-Najjar, Christina Doty, Sarah Akers, Nageswara S. Rao, Joshua C. Agar, Steven R. Spurgeon
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The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix npj Comput. Mater. (IF 9.7) Pub Date : 2023-12-16 Xiaoling Fu, Yujun Lin, Mixun Zhu, Kai Wang, Jiaqing Wu, Xing Tong, Wenli Song, Ming Jen Tan, Yuanzheng Yang, Jun Shen, Gang Wang, Chan Hung Shek, Robert O. Ritchie
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Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles npj Comput. Mater. (IF 9.7) Pub Date : 2023-12-16 Aik Rui Tan, Shingo Urata, Samuel Goldman, Johannes C. B. Dietschreit, Rafael Gómez-Bombarelli