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Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-18 Mohammad Madani, Valentina Lacivita, Yongwoo Shin, Anna Tarakanova
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Excitons in nonlinear optical responses: shift current in MoS2 and GeS monolayers npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-13 J. J. Esteve-Paredes, M. A. García-Blázquez, A. J. Uría-Álvarez, M. Camarasa-Gómez, J. J. Palacios
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Accelerating phase field simulations through a hybrid adaptive Fourier neural operator with U-net backbone npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-13 Christophe Bonneville, Nathan Bieberdorf, Arun Hegde, Mark Asta, Habib N. Najm, Laurent Capolungo, Cosmin Safta
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Magnetic anisotropy of 4f atoms on a WSe2 monolayer: a DFT + U study npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-11 Johanna P. Carbone, Gustav Bihlmayer, Stefan Blügel
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Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-11 Bipeng Wang, Weibin Chu, Yifan Wu, Wissam A. Saidi, Oleg V. Prezhdo
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Systematic softening in universal machine learning interatomic potentials npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-10 Bowen Deng, Yunyeong Choi, Peichen Zhong, Janosh Riebesell, Shashwat Anand, Zhuohan Li, KyuJung Jun, Kristin A. Persson, Gerbrand Ceder
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Discovering novel lead-free solder alloy by multi-objective Bayesian active learning with experimental uncertainty npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-10 Qinghua Wei, Yuanhao Wang, Guo Yang, Tianyuan Li, Shuting Yu, Ziqiang Dong, Tong-Yi Zhang
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Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-10 Luuk H. E. Kempen, Mie Andersen
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Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-09 Jason B. Gibson, Ajinkya C. Hire, Philip M. Dee, Oscar Barrera, Benjamin Geisler, Peter J. Hirschfeld, Richard G. Hennig
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Understanding the intrinsic piezoelectric anisotropy of tetragonal ABO3 perovskites through a high-throughput study npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-08 Fanhao Jia, Shaowen Xu, Shunbo Hu, Jianguo Chen, Yongchen Wang, Yuan Li, Wei Ren, Jinrong Cheng
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Cluster sliding ferroelectricity in trilayer Quasi-Hexagonal C60 npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-08 Xuefei Wang, Yanhan Ren, Shi Qiu, Fan Zhang, Xueao Li, Junfeng Gao, Weiwei Gao, Jijun Zhao
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Quantum annealing-assisted lattice optimization npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-07 Zhihao Xu, Wenjie Shang, Seongmin Kim, Eungkyu Lee, Tengfei Luo
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Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La3Ni2O7 npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-06 Jing-Yang You, Zien Zhu, Mauro Del Ben, Wei Chen, Zhenglu Li
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Artificial intelligence-driven phase stability evaluation and new dopants identification of hafnium oxide-based ferroelectric materials npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-05 Shaoan Yan, Pei Xu, Gang Li, Yuchun Li, Yingfang Zhu, Xiaona Zhu, Qiong Yang, Meng Li, Minghua Tang, Hongliang Lu, Sen Liu, Qingjiang Li, David Wei Zhang, Zhigang Chen
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Cross-scale covariance for material property prediction npj Comput. Mater. (IF 9.4) Pub Date : 2025-01-04 Benjamin A. Jasperson, Ilia Nikiforov, Amit Samanta, Fei Zhou, Ellad B. Tadmor, Vincenzo Lordi, Vasily V. Bulatov
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Predicting electronic screening for fast Koopmans spectral functional calculations npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-20 Yannick Schubert, Sandra Luber, Nicola Marzari, Edward Linscott
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Shotgun crystal structure prediction using machine-learned formation energies npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-20 Liu Chang, Hiromasa Tamaki, Tomoyasu Yokoyama, Kensuke Wakasugi, Satoshi Yotsuhashi, Minoru Kusaba, Artem R. Oganov, Ryo Yoshida
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Optimal pre-train/fine-tune strategies for accurate material property predictions npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-20 Reshma Devi, Keith T. Butler, Gopalakrishnan Sai Gautam
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A general framework for active space embedding methods with applications in quantum computing npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Stefano Battaglia, Max Rossmannek, Vladimir V. Rybkin, Ivano Tavernelli, Jürg Hutter
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Hybrid improper ferroelectricity in a Si-compatible CeO2/HfO2 artificial superlattice npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Pawan Kumar, Jun Hee Lee
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De novo design of polymer electrolytes using GPT-based and diffusion-based generative models npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Zhenze Yang, Weike Ye, Xiangyun Lei, Daniel Schweigert, Ha-Kyung Kwon, Arash Khajeh
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The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Hui Zheng, Eric Sivonxay, Rasmus Christensen, Max Gallant, Ziyao Luo, Matthew McDermott, Patrick Huck, Morten M. Smedskjær, Kristin A. Persson
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DPA-2: a large atomic model as a multi-task learner npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Duo Zhang, Xinzijian Liu, Xiangyu Zhang, Chengqian Zhang, Chun Cai, Hangrui Bi, Yiming Du, Xuejian Qin, Anyang Peng, Jiameng Huang, Bowen Li, Yifan Shan, Jinzhe Zeng, Yuzhi Zhang, Siyuan Liu, Yifan Li, Junhan Chang, Xinyan Wang, Shuo Zhou, Jianchuan Liu, Xiaoshan Luo, Zhenyu Wang, Wanrun Jiang, Jing Wu, Yudi Yang, Jiyuan Yang, Manyi Yang, Fu-Qiang Gong, Linshuang Zhang, Mengchao Shi, Fu-Zhi Dai, Darrin
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Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Simone Perego, Luigi Bonati
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Chemical ordering and magnetism in face-centered cubic CrCoNi alloy npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Sheuly Ghosh, Katharina Ueltzen, Janine George, Jörg Neugebauer, Fritz Körmann
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Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Cono Di Paola, Evgeny Plekhanov, Michal Krompiec, Chandan Kumar, Emanuele Marsili, Fengmin Du, Daniel Weber, Jasper Simon Krauser, Elvira Shishenina, David Muñoz Ramo
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Quantitative kinetic rules for plastic strain-induced α - ω phase transformation in Zr under high pressure npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Achyut Dhar, Valery I. Levitas, K. K. Pandey, Changyong Park, Maddury Somayazulu, Nenad Velisavljevic
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DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Hongwei Du, Jiamin Wang, Jian Hui, Lanting Zhang, Hong Wang
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Excitations in layered materials from a non-empirical Wannier-localized optimally- tuned screened range-separated hybrid functional npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 María Camarasa-Gómez, Stephen E. Gant, Guy Ohad, Jeffrey B. Neaton, Ashwin Ramasubramaniam, Leeor Kronik
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Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Indukuru Ramesh Reddy, Chang-Jong Kang, Sooran Kim, Bongjae Kim
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Prediction of p-block-based ternary superconductors XC2H8 at low pressure npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Izabela A. Wrona, Paweł Niegodajew, Yinwei Li, Artur P. Durajski
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Deep reinforcement learning for inverse inorganic materials design npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-19 Christopher Karpovich, Elton Pan, Elsa A. Olivetti
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Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-18 Alexander Scheinker, Reeju Pokharel
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Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-16 Miguel Angel Moreno-Mateos, Paul Steinmann
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Proposed hydrogen kagome metal with charge density wave state and enhanced superconductivity npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-03 Zhao Liu, Zhonghao Liu, Quan Zhuang, Jianjun Ying, Tian Cui
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Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-03 Linfeng Yu, Kexin Dong, Qi Yang, Yi Zhang, Zheyong Fan, Xiong Zheng, Huimin Wang, Zhenzhen Qin, Guangzhao Qin
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Microstructure analysis on complex surfaces enables digital quality control of metal parts npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-02 Chenyang Zhu, Matteo Seita
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Spectral operator representations npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-02 Austin Zadoks, Antimo Marrazzo, Nicola Marzari
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Smart design A2Zr2O7-type high-entropy oxides through lattice-engineering toughening strategy npj Comput. Mater. (IF 9.4) Pub Date : 2024-12-02 Ying Zhang, Ke Ren, William Yi Wang, Xingyu Gao, Jun Wang, Yiguang Wang, Haifeng Song, Xiubing Liang, Jinshan Li
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First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-30 Hanqi Pi, Shengnan Zhang, Yang Xu, Zhong Fang, Hongming Weng, Quansheng Wu
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Predicting column heights and elemental composition in experimental transmission electron microscopy images of high-entropy oxides using deep learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-30 Ishraque Zaman Borshon, Marco Ragone, Abhijit H. Phakatkar, Lance Long, Reza Shahbazian-Yassar, Farzad Mashayek, Vitaliy Yurkiv
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On-demand reverse design of polymers with PolyTAO npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-29 Haoke Qiu, Zhao-Yan Sun
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Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-29 Li-Fang Zhu, Fritz Körmann, Qing Chen, Malin Selleby, Jörg Neugebauer, Blazej Grabowski
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Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-29 Christopher D. Woodgate, Laura H. Lewis, Julie B. Staunton
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Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-28 Christopher D. Woodgate, George A. Marchant, Livia B. Pártay, Julie B. Staunton
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Deep learning potential model of displacement damage in hafnium oxide ferroelectric films npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-27 Hua Chen, Yanjun Zhang, Chao Zhou, Yichun Zhou
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Exhaustive search for novel multicomponent alloys with brute force and machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-22 Viktoriia Zinkovich, Vadim Sotskov, Alexander Shapeev, Evgeny Podryabinkin
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A Ring2Vec description method enables accurate predictions of molecular properties in organic solar cells npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-22 Ting Zhang, Kangzhong Wang, Kunlei Jing, Gang Li, Qing Li, Chen Zhang, He Yan
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Neural network potential for dislocation plasticity in ceramics npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-22 Shihao Zhang, Yan Li, Shuntaro Suzuki, Atsutomo Nakamura, Shigenobu Ogata
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Thermodynamics of solids including anharmonicity through quasiparticle theory npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-22 Ernesto J. Blancas, Álvaro Lobato, Fernando Izquierdo-Ruiz, Antonio M. Márquez, J. Manuel Recio, Pinku Nath, José J. Plata, Alberto Otero-de-la-Roza
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Dielectric tensor prediction for inorganic materials using latent information from preferred potential npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-21 Zetian Mao, WenWen Li, Jethro Tan
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Understanding chiral charge-density wave by frozen chiral phonon npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-19 Shuai Zhang, Kaifa Luo, Tiantian Zhang
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Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-19 Jan Janssen, Edgar Makarov, Tilmann Hickel, Alexander V. Shapeev, Jörg Neugebauer
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Large language models design sequence-defined macromolecules via evolutionary optimization npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-18 Wesley F. Reinhart, Antonia Statt
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From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-17 Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll, Niklas Leimeroth, Marvin Poul, Minaam Qamar, Jan Janssen, Matous Mrovec, Jochen Rohrer, Karsten Albe, Jörg Behler, Ralf Drautz, Jörg Neugebauer
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Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-15 Matthew G. Boebinger, Ayana Ghosh, Kevin M. Roccapriore, Sudhajit Misra, Kai Xiao, Stephen Jesse, Maxim Ziatdinov, Sergei V. Kalinin, Raymond R. Unocic
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A high-throughput framework for lattice dynamics npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-14 Zhuoying Zhu, Junsoo Park, Hrushikesh Sahasrabuddhe, Alex M. Ganose, Rees Chang, John W. Lawson, Anubhav Jain
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Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-14 ZhaoJing Han, ShengBao Xia, ZeYu Chen, Yihui Guo, ZhaoXuan Li, Qinglian Huang, Xing-Jun Liu, Wei-Wei Xu
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Quantum-inspired genetic algorithm for designing planar multilayer photonic structure npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-13 Zhihao Xu, Wenjie Shang, Seongmin Kim, Alexandria Bobbitt, Eungkyu Lee, Tengfei Luo
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Data-driven design of novel lightweight refractory high-entropy alloys with superb hardness and corrosion resistance npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-13 Tianchuang Gao, Jianbao Gao, Shenglan Yang, Lijun Zhang
更新日期：2025-01-18
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