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MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-18 Jun Luo, Omar Ben Said, Peigen Xie, Marco Gibaldi, Jake Burner, Cécile Pereira, Tom K. Woo
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Unsupervised machine learning and cepstral analysis with 4D-STEM for characterizing complex microstructures of metallic alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-18 Timothy Yoo, Eitan Hershkovitz, Yang Yang, Flávia da Cruz Gallo, Michele V. Manuel, Honggyu Kim
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Quantum embedding method with transformer neural network quantum states for strongly correlated materials npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-17 Huan Ma, Honghui Shang, Jinlong Yang
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Theoretical approaches for the description of plasmon generated hot carriers phenomena npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-17 Mirko Vanzan, Margherita Marsili
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Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-17 Samuel P. Gleason, Deyu Lu, Jim Ciston
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Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-14 Yifeng Tian, Soumendu Bagchi, Liam Myhill, Giacomo Po, Enrique Martinez, Yen Ting Lin, Nithin Mathew, Danny Perez
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A unified moment tensor potential for silicon, oxygen, and silica npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-13 Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Béland
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Hidden magnetism and split off flat bands in the insulator metal transition in VO2 npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-13 Xiuwen Zhang, Jia-Xin Xiong, Alex Zunger
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Emergence and transformation of polar skyrmion lattices via flexoelectricity npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-13 Jianhua Ren, Linjie Liu, Fei Sun, Qian He, Mengjun Wu, Weijin Chen, Yue Zheng
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Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-13 Killian Sheriff, Yifan Cao, Rodrigo Freitas
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Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-12 Logan Ward, Ben Blaiszik, Cheng-Wei Lee, Troy Martin, Ian Foster, André Schleife
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Construction frontier molecular orbital prediction model with transfer learning for organic materials npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-11 Xinyu Peng, Jiaojiao Liang, Kuo Wang, Xiaojie Zhao, Zhiyan Peng, Zhennan Li, Jinhui Zeng, Zheng Lan, Min Lei, Di Huang
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Machine learning driven performance for hole transport layer free carbon-based perovskite solar cells npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-10 Sreeram Valsalakumar, Shubhranshu Bhandari, Anurag Roy, Tapas K. Mallick, Justin Hinshelwood, Senthilarasu Sundaram
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Deep learning for symmetry classification using sparse 3D electron density data for inorganic compounds npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-09 Seonghwan Kim, Byung Do Lee, Min Young Cho, Myoungho Pyo, Young-Kook Lee, Woon Bae Park, Kee-Sun Sohn
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Bayesian optimization acquisition functions for accelerated search of cluster expansion convex hull of multi-component alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-08 Dongsheng Wen, Victoria Tucker, Michael S. Titus
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Towards end-to-end structure determination from x-ray diffraction data using deep learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-07 Gabe Guo, Judah Goldfeder, Ling Lan, Aniv Ray, Albert Hanming Yang, Boyuan Chen, Simon J. L. Billinge, Hod Lipson
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Graph neural network coarse-grain force field for the molecular crystal RDX npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-07 Brian H. Lee, James P. Larentzos, John K. Brennan, Alejandro Strachan
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Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe2 npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-07 Li Yin, Hong Tang, Tom Berlijn, Adrienn Ruzsinszky
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Impact of heteroatoms and chemical functionalisation on crystal structure and carrier mobility of organic semiconductors npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-04 S. Hutsch, F. Ortmann
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High temperature ferrimagnetic semiconductors by spin-dependent doping in high temperature antiferromagnets npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-03 Jia-Wen Li, Gang Su, Bo Gu
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Accelerated discovery of eutectic compositionally complex alloys by generative machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-03 Z. Q. Chen, Y. H. Shang, X. D. Liu, Y. Yang
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Co-training machine learning enables interpretable discovery of near-infrared phosphors with high performance npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-03 Wei Xu, Rui Wang, Chunhai Hu, Guilin Wen, Junqi Cui, Longjiang Zheng, Zhen Sun, Yungang Zhang, Zhiguo Zhang
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Enhanced high harmonic efficiency through phonon-assisted photodoping effect npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-02 Jin Zhang, Ofer Neufeld, Nicolas Tancogne-Dejean, I-Te Lu, Hannes Hübener, Umberto De Giovannini, Angel Rubio
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Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-02 H. Dong, S. D. M. Jacques, K. T. Butler, O. Gutowski, A.-C. Dippel, M. von Zimmerman, A. M. Beale, A. Vamvakeros
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Unraveling the electronic properties in SiO2 under ultrafast laser irradiation npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-31 Arshak Tsaturyan, Elena Kachan, Razvan Stoian, Jean-Philippe Colombier
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Competing nucleation pathways in nanocrystal formation npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-30 Carlos R. Salazar, Akshay Krishna Ammothum Kandy, Jean Furstoss, Quentin Gromoff, Jacek Goniakowski, Julien Lam
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A deep generative modeling architecture for designing lattice-constrained perovskite materials npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-30 Ericsson Tetteh Chenebuah, Michel Nganbe, Alain Beaudelaire Tchagang
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CELL: a Python package for cluster expansion with a focus on complex alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-30 Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl
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Distinct amorphization resistance in high-entropy MAX-phases (Ti, M)2AlC (M=Nb, Ta, V, Zr) under in situ irradiation npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-30 Hao Xiao, Shuang Zhao, Jun Zhang, Shijun Zhao, Youbing Li, Ke Chen, Liuxuan Cao, Yugang Wang, Qing Huang, Chenxu Wang
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Machine learning surrogate for 3D phase-field modeling of ferroelectric tip-induced electrical switching npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-30 Kévin Alhada–Lahbabi, Damien Deleruyelle, Brice Gautier
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Developing new electrocatalysts for oxygen evolution reaction via high throughput experiments and artificial intelligence npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-28 Shaomeng Xu, Zhuyang Chen, Mingyang Qin, Bijun Cai, Weixuan Li, Ronggui Zhu, Chen Xu, X.-D. Xiang
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Learning dislocation dynamics mobility laws from large-scale MD simulations npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-27 Nicolas Bertin, Vasily V. Bulatov, Fei Zhou
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Stretched non-negative matrix factorization npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-27 Ran Gu, Yevgeny Rakita, Ling Lan, Zach Thatcher, Gabrielle E. Kamm, Daniel O’Nolan, Brennan Mcbride, Allison Wustrow, James R. Neilson, Karena W. Chapman, Qiang Du, Simon J. L. Billinge
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Dynamical phase-field model of cavity electromagnonic systems npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-26 Shihao Zhuang, Yujie Zhu, Changchun Zhong, Liang Jiang, Xufeng Zhang, Jia-Mian Hu
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The interlayer twist effectively regulates interlayer excitons in InSe/Sb van der Waals heterostructure npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-26 Anqi Shi, Ruilin Guan, Jin Lv, Zifan Niu, Wenxia Zhang, Shiyan Wang, Xiuyun Zhang, Bing Wang, Xianghong Niu
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High-throughput screening to identify two-dimensional layered phase-change chalcogenides for embedded memory applications npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-25 Suyang Sun, Xiaozhe Wang, Yihui Jiang, Yibo Lei, Siyu Zhang, Sanjay Kumar, Junying Zhang, En Ma, Riccardo Mazzarello, Jiang-Jing Wang, Wei Zhang
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Progress in computational understanding of ferroelectric mechanisms in HfO2 npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-23 Tianyuan Zhu, Liyang Ma, Shiqing Deng, Shi Liu
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Intrinsic multiferroicity in molybdenum oxytrihalides nanowires npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-20 Chao Yang, Yin Wang, Menghao Wu, Tai Min
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Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-15 Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani, Huan Tran, Ryan Lively, Rampi Ramprasad
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Low-symmetry vacancy-related spin qubit in hexagonal boron nitride npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-15 Rohit Babar, Gergely Barcza, Anton Pershin, Hyoju Park, Oscar Bulancea Lindvall, Gergő Thiering, Örs Legeza, Jamie H. Warner, Igor A. Abrikosov, Adam Gali, Viktor Ivády
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Self-supervised probabilistic models for exploring shape memory alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-15 Yiding Wang, Tianqing Li, Hongxiang Zong, Xiangdong Ding, Songhua Xu, Jun Sun, Turab Lookman
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Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-14 Mani Valleti, Maxim Ziatdinov, Yongtao Liu, Sergei V. Kalinin
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Intrinsic single-layer multiferroics in transition-metal-decorated chromium trihalides npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-14 Meng Liu, Shuyi He, Hongyan Ji, Jingda Guo, Zhaotan Jiang, Jia-Tao Sun, Hong-Jun Gao
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Internal consistency of multi-tier GW+EDMFT npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-14 Ruslan Mushkaev, Francesco Petocchi, Viktor Christiansson, Philipp Werner
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Accelerating the discovery of acceptor materials for organic solar cells by deep learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-14 Jinyu Sun, Dongxu Li, Jie Zou, Shaofeng Zhu, Cong Xu, Yingping Zou, Zhimin Zhang, Hongmei Lu
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Advancing first-principles dielectric property prediction of complex microwave materials: an elemental-unit decomposition approach npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-13 Yabei Wu, Peihong Zhang, Wenqing Zhang
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A momentum-resolved view of polaron formation in materials npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-13 Tristan L. Britt, Fabio Caruso, Bradley J. Siwick
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Enhancing the thermal conductivity of semiconductor thin films via phonon funneling npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-12 C. Jaymes Dionne, Sandip Thakur, Nick Scholz, Patrick Hopkins, Ashutosh Giri
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Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-12 Shashank Pathrudkar, Ponkrshnan Thiagarajan, Shivang Agarwal, Amartya S. Banerjee, Susanta Ghosh
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Machine learning assisted prediction of organic salt structure properties npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-12 Ethan P. Shapera, Dejan-Krešimir Bučar, Rohit P. Prasankumar, Christoph Heil
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Superconductivity of metastable dihydrides at ambient pressure npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-09 Heejung Kim, Ina Park, J. H. Shim, D. Y. Kim
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Berry curvature in the photoelectron emission delay npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-09 Hyosub Park, J. D. Lee
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A comparative study of predicting high entropy alloy phase fractions with traditional machine learning and deep neural networks npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-09 Shusen Liu, Brandon Bocklund, James Diffenderfer, Shreya Chaganti, Bhavya Kailkhura, Scott K. McCall, Brian Gallagher, Aurélien Perron, Joseph T. McKeown
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Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-04 Joachim Sødequist, Thomas Olsen
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Unsupervised learning-aided extrapolation for accelerated design of superalloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-04 Weijie Liao, Ruihao Yuan, Xiangyi Xue, Jun Wang, Jinshan Li, Turab Lookman
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Machine-learned interatomic potentials for transition metal dichalcogenide Mo1−xWxS2−2ySe2y alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-03 Anas Siddiqui, Nicholas D. M. Hine
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Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-03 Henrik Eliasson, Rolf Erni
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Atomic resolution coherent x-ray imaging with physics-based phase retrieval npj Comput. Mater. (IF 9.4) Pub Date : 2024-08-02 Jason Meziere, Abigail Hardy Carpenter, Anastasios Pateras, Ross Harder, Richard L. Sandberg
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Small dataset machine-learning approach for efficient design space exploration: engineering ZnTe-based high-entropy alloys for water splitting npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-30 Seung-Hyun Victor Oh, Su-Hyun Yoo, Woosun Jang
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A robust synthetic data generation framework for machine learning in high-resolution transmission electron microscopy (HRTEM) npj Comput. Mater. (IF 9.4) Pub Date : 2024-07-29 Luis Rangel DaCosta, Katherine Sytwu, C. K. Groschner, M. C. Scott