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Understanding and tuning negative longitudinal piezoelectricity in hafnia npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-22 Huirong Jing, Chaohong Guan, Hong Zhu
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Learning from models: high-dimensional analyses on the performance of machine learning interatomic potentials npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-20 Yunsheng Liu, Yifei Mo
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The cluster decomposition of the configurational energy of multicomponent alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-19 Luis Barroso-Luque, Gerbrand Ceder
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Targeted materials discovery using Bayesian algorithm execution npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-18 Sathya R. Chitturi, Akash Ramdas, Yue Wu, Brian Rohr, Stefano Ermon, Jennifer Dionne, Felipe H. da Jornada, Mike Dunne, Christopher Tassone, Willie Neiswanger, Daniel Ratner
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Cartesian atomic cluster expansion for machine learning interatomic potentials npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-18 Bingqing Cheng
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Score-based denoising for atomic structure identification npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-18 Tim Hsu, Babak Sadigh, Nicolas Bertin, Cheol Woo Park, James Chapman, Vasily Bulatov, Fei Zhou
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Learning together: Towards foundation models for machine learning interatomic potentials with meta-learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-17 Alice E. A. Allen, Nicholas Lubbers, Sakib Matin, Justin Smith, Richard Messerly, Sergei Tretiak, Kipton Barros
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First-principles predictions of HfO2-based ferroelectric superlattices npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-16 Binayak Mukherjee, Natalya S. Fedorova, Jorge Íñiguez-González
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Ab initio framework for deciphering trade-off relationships in multi-component alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-16 Franco Moitzi, Lorenz Romaner, Andrei V. Ruban, Max Hodapp, Oleg E. Peil
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The energy landscape of magnetic materials npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-16 Louis Ponet, Enrico Di Lucente, Nicola Marzari
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Design of polar boundaries enhancing negative electrocaloric performance by antiferroelectric phase-field simulations npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-14 Ke Xu, Xiaoming Shi, Cancan Shao, Shouzhe Dong, Houbing Huang
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Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-14 Fiaz Hussain, Jinlong Zhu, Yusheng Zhao, Wei Xia
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Transfer learning enables the rapid design of single crystal superalloys with superior creep resistances at ultrahigh temperature npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-14 Fan Yang, Wenyue Zhao, Yi Ru, Siyuan Lin, Jiapeng Huang, Boxuan Du, Yanling Pei, Shusuo Li, Shengkai Gong, Huibin Xu
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High pressure suppression of plasticity due to an overabundance of shear embryo formation npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-13 Brenden W. Hamilton, Timothy C. Germann
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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-04 Luis Octavio de Araujo, Celso R. C. Rêgo, Wolfgang Wenzel, Maurício Jeomar Piotrowski, Alexandre Cavalheiro Dias, Diego Guedes-Sobrinho
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Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-04 Sadman Sadeed Omee, Nihang Fu, Rongzhi Dong, Ming Hu, Jianjun Hu
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Rethinking materials simulations: Blending direct numerical simulations with neural operators npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-04 Vivek Oommen, Khemraj Shukla, Saaketh Desai, Rémi Dingreville, George Em Karniadakis
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Unraveling dislocation-based strengthening in refractory multi-principal element alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-02 Tianyi Wang, Jiuyin Li, Mian Wang, Chengzhi Li, Yanqing Su, Shuozhi Xu, Xiang-Guo Li
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Machine learned interatomic potentials for ternary carbides trained on the AFLOW database npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-02 Josiah Roberts, Biswas Rijal, Simon Divilov, Jon-Paul Maria, William G. Fahrenholtz, Douglas E. Wolfe, Donald W. Brenner, Stefano Curtarolo, Eva Zurek
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The mastery of details in the workflow of materials machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-02 Yingying Ma, Pengcheng Xu, Minjie Li, Xiaobo Ji, Wenyue Zhao, Wencong Lu
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Accurate first-principles simulation for the response of 2D chemiresistive gas sensors npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-29 Shuwei Li, Liang Zhang
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Property-guided generation of complex polymer topologies using variational autoencoders npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-29 Shengli Jiang, Adji Bousso Dieng, Michael A. Webb
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Automated design of hybrid halide perovskite monolayers for band gap engineering npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-29 Jie Hu, Jianwei Wang, Haiyuan Chen, Xiaobin Niu
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Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-28 Nitish Baradwaj, Anikeya Aditya, Ankit Mishra, Kory Burns, Eric Lang, Jordan A. Hachtel, Khalid Hattar, Assel Aitkaliyeva, Aiichiro Nakano, Priya Vashishta, Rajiv Kalia
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eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-28 Md Jamil Hossain, Prashik Gaikwad, Yun Kyung Shin, Jessica A. Schulze, Katheryn A. Penrod, Meng Li, Yuxiao Lin, Gorakh Pawar, Adri C. T. van Duin
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A robust, simple, and efficient convergence workflow for GW calculations npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-27 Max Großmann, Malte Grunert, Erich Runge
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Machine learning enhanced analysis of EBSD data for texture representation npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-26 J. Wanni, C. A. Bronkhorst, D. J. Thoma
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Tunable interstitial and vacancy diffusivity by chemical ordering control in CrCoNi medium-entropy alloy npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-26 Yangen Li, Jun-Ping Du, Shuhei Shinzato, Shigenobu Ogata
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Unraveling active sites regulation and temperature-dependent thermodynamic mechanism in photothermocatalytic CO2 conversion with H2O npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-26 Li Zhang, Changqi Li, Yan Liu, Chenyu Xu, Yanwei Zhang
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What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux? npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-25 Fangjia Fu, Xiaoxu Wang, Taiping Hu, Guobing Zhou, Fu-Zhi Dai, Shenzhen Xu
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Downfolding from ab initio to interacting model Hamiltonians: comprehensive analysis and benchmarking of the DFT+cRPA approach npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-21 Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge, Brian Busemeyer, Miguel A. Morales, Cyrus E. Dreyer, Andrew J. Millis, Shiwei Zhang, Tim O. Wehling, Lucas K. Wagner, Malte Rösner
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Highly sensitive 2D X-ray absorption spectroscopy via physics informed machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-18 Zeyuan Li, Thomas Flynn, Tongchao Liu, Sizhan Liu, Wah-Keat Lee, Ming Tang, Mingyuan Ge
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Computational morphogenesis for liquid crystal elastomer metamaterial npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-15 Weichen Li, Xiaojia Shelly Zhang
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Uncertainty-aware particle segmentation for electron microscopy at varied length scales npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-12 Luca Rettenberger, Nathan J. Szymanski, Yan Zeng, Jan Schuetzke, Shilong Wang, Gerbrand Ceder, Markus Reischl
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Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-10 Ivan Maliyov, Jia Yin, Jia Yao, Chao Yang, Marco Bernardi
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Realization of 2D multiferroic with strong magnetoelectric coupling by intercalation: a first-principles high-throughput prediction npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-07 Ying Zhao, Yanxia Wang, Yue Yang, Jijun Zhao, Xue Jiang
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Machine-learning structural reconstructions for accelerated point defect calculations npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-06 Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose, Aron Walsh
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Probabilistic physics-integrated neural differentiable modeling for isothermal chemical vapor infiltration process npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-05 Deepak Akhare, Zeping Chen, Richard Gulotty, Tengfei Luo, Jian-Xun Wang
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Predicting polymerization reactions via transfer learning using chemical language models npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-04 Brenda S. Ferrari, Matteo Manica, Ronaldo Giro, Teodoro Laino, Mathias B. Steiner
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Tailoring the quantum anomalous layer Hall effect in multiferroic bilayers through sliding npj Comput. Mater. (IF 9.4) Pub Date : 2024-06-03 Kehan Liu, Xikui Ma, Yangyang Li, Mingwen Zhao
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Elasto-plastic residual stress analysis of selective laser sintered porous materials based on 3D-multilayer thermo-structural phase-field simulations npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-30 Yangyiwei Yang, Somnath Bharech, Nick Finger, Xiandong Zhou, Jörg Schröder, Bai-Xiang Xu
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Active learning of ternary alloy structures and energies npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-30 Gaurav Deshmukh, Noah J. Wichrowski, Nikolaos Evangelou, Pushkar G. Ghanekar, Siddharth Deshpande, Ioannis G. Kevrekidis, Jeffrey Greeley
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The cage effect of electron beam irradiation damage in cryo-electron microscopy npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-30 Yi Li, Dong-Dong Kang, Jia-Yu Dai, Lin-Wang Wang
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An autonomous design algorithm to experimentally realize three-dimensionally isotropic auxetic network structures without compromising density npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-29 Meng Shen, Marcos A. Reyes-Martinez, Louise Ahure Powell, Mark A. Iadicola, Abhishek Sharma, Fabian Byléhn, Nidhi Pashine, Edwin P. Chan, Christopher L. Soles, Heinrich M. Jaeger, Juan J. de Pablo
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Data-driven optimization and machine learning analysis of compatible molecules for halide perovskite material npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-29 Shaojun Wang, Yiru Huang, Wenguang Hu, Lei Zhang
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NSGAN: a non-dominant sorting optimisation-based generative adversarial design framework for alloy discovery npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-28 Z. Li, N. Birbilis
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AI-enabled Lorentz microscopy for quantitative imaging of nanoscale magnetic spin textures npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-27 Arthur R. C. McCray, Tao Zhou, Saugat Kandel, Amanda Petford-Long, Mathew J. Cherukara, Charudatta Phatak
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Enhancing deep learning predictive models with HAPPY (Hierarchically Abstracted rePeat unit of PolYmers) representation npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-24 Jihun Ahn, Gabriella Pasya Irianti, Yeojin Choe, Su-Mi Hur
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Charge density wave ordering in NdNiO2: effects of multiorbital nonlocal correlations npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-23 Evgeny A. Stepanov, Matteo Vandelli, Alexander I. Lichtenstein, Frank Lechermann
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Na in diamond: high spin defects revealed by the ADAQ high-throughput computational database npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-23 Joel Davidsson, William Stenlund, Abhijith S. Parackal, Rickard Armiento, Igor A. Abrikosov
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Machine learning-aided first-principles calculations of redox potentials npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-20 Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
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Imaging and structure analysis of ferroelectric domains, domain walls, and vortices by scanning electron diffraction npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-18 Ursula Ludacka, Jiali He, Shuyu Qin, Manuel Zahn, Emil Frang Christiansen, Kasper A. Hunnestad, Xinqiao Zhang, Zewu Yan, Edith Bourret, István Kézsmárki, Antonius T. J. van Helvoort, Joshua Agar, Dennis Meier
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Deep learning with plasma plume image sequences for anomaly detection and prediction of growth kinetics during pulsed laser deposition npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-14 Sumner B. Harris, Christopher M. Rouleau, Kai Xiao, Rama K. Vasudevan
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Evolution-guided Bayesian optimization for constrained multi-objective optimization in self-driving labs npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-13 Andre K. Y. Low, Flore Mekki-Berrada, Abhishek Gupta, Aleksandr Ostudin, Jiaxun Xie, Eleonore Vissol-Gaudin, Yee-Fun Lim, Qianxiao Li, Yew Soon Ong, Saif A. Khan, Kedar Hippalgaonkar
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Strain engineering the spin-valley coupling of the R-stacking sliding ferroelectric bilayer 2H-VX2 (X = S, Se, Te) npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-10 Jiayu Ma, Xin Luo, Yue Zheng
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Growing strings in a chemical reaction space for searching retrosynthesis pathways npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-10 Federico Zipoli, Carlo Baldassari, Matteo Manica, Jannis Born, Teodoro Laino
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Attention towards chemistry agnostic and explainable battery lifetime prediction npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-10 Fuzhan Rahmanian, Robert M. Lee, Dominik Linzner, Kathrin Michel, Leon Merker, Balazs B. Berkes, Leah Nuss, Helge Sören Stein
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The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-08 Timothy T. Yang, Wissam A. Saidi
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Machine learning-enabled chemical space exploration of all-inorganic perovskites for photovoltaics npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-08 Jin-Soo Kim, Juhwan Noh, Jino Im
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Multi-plane denoising diffusion-based dimensionality expansion for 2D-to-3D reconstruction of microstructures with harmonized sampling npj Comput. Mater. (IF 9.4) Pub Date : 2024-05-08 Kang-Hyun Lee, Gun Jin Yun