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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
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Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-13 Kazuma Ito, Tatsuya Yokoi, Katsutoshi Hyodo, Hideki Mori
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Deep learning generative model for crystal structure prediction npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-12 Xiaoshan Luo, Zhenyu Wang, Pengyue Gao, Jian Lv, Yanchao Wang, Changfeng Chen, Yanming Ma
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High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-07 Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu
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An automated computational framework to construct printability maps for additively manufactured metal alloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-06 Sofia Sheikh, Brent Vela, Pejman Honarmandi, Peter Morcos, David Shoukr, Ibrahim Karaman, Alaa Elwany, Raymundo Arróyave
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Opportunities for retrieval and tool augmented large language models in scientific facilities npj Comput. Mater. (IF 9.4) Pub Date : 2024-11-05 Michael H. Prince, Henry Chan, Aikaterini Vriza, Tao Zhou, Varuni K. Sastry, Yanqi Luo, Matthew T. Dearing, Ross J. Harder, Rama K. Vasudevan, Mathew J. Cherukara
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Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-24 Ebert Alvares, Kai Sellschopp, Bo Wang, ShinYoung Kang, Thomas Klassen, Brandon C. Wood, Tae Wook Heo, Paul Jerabek, Claudio Pistidda
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Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-24 Ryong-Gyu Lee, Yong-Hoon Kim
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Enhanced spin Hall ratio in two-dimensional semiconductors npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-23 Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier
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Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-19 Hoje Chun, Jaclyn R. Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han
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MD-HIT: Machine learning for material property prediction with dataset redundancy control npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-18 Qin Li, Nihang Fu, Sadman Sadeed Omee, Jianjun Hu
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Accurate formation enthalpies of solids using reaction networks npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-14 Rasmus Fromsejer, Bjørn Maribo-Mogensen, Georgios M. Kontogeorgis, Xiaodong Liang
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Unsupervised deep denoising for four-dimensional scanning transmission electron microscopy npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-13 Alireza Sadri, Timothy C. Petersen, Emmanuel W. C. Terzoudis-Lumsden, Bryan D. Esser, Joanne Etheridge, Scott D. Findlay
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Phonon-limited mobility for electrons and holes in highly-strained silicon npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-12 Nicolas Roisin, Guillaume Brunin, Gian-Marco Rignanese, Denis Flandre, Jean-Pierre Raskin, Samuel Poncé
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Deuteration removes quantum dipolar defects from KDP crystals npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-10 Bingjia Yang, Pinchen Xie, Roberto Car
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Fast prediction of anharmonic vibrational spectra for complex organic molecules npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-10 Mattia Miotto, Lorenzo Monacelli
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Light-harvesting properties of photocatalyst supports—no photon left behind npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-08 Athanasios A. Tountas, Anselm Dreher, Wenjie Zhou, Abhinav Mohan, Nazir P. Kherani, Geoffrey A. Ozin, Mohini M. Sain
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Tunable Schottky barriers and magnetoelectric coupling driven by ferroelectric polarization reversal of MnI3/In2Se3 multiferroic heterostructures npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-08 Tao Zhang, Hao Guo, Jiao Shen, Ying Liang, Haidong Fan, Wentao Jiang, Qingyuan Wang, Xiaobao Tian
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Simple arithmetic operation in latent space can generate a novel three-dimensional graph metamaterials npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-08 Namjung Kim, Dongseok Lee, Chanyoung Kim, Dosung Lee, Youngjoon Hong
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Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-08 Abhishek Sharma, Stefano Sanvito
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Ultrafast antiferromagnetic switching of Mn2Au with laser-induced optical torques npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-03 Jackson L. Ross, Paul-Iulian Gavriloaea, Frank Freimuth, Theodoros Adamantopoulos, Yuriy Mokrousov, Richard F. L. Evans, Roy Chantrell, Rubén M. Otxoa, Oksana Chubykalo-Fesenko
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Implementing numerical algorithms to optimize the parameters in Kampmann–Wagner Numerical (KWN) precipitation models npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-03 Taiwu Yu, Adam Hope, Paul Mason
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Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-03 Peng Han, Jingtong Zhang, Shengbin Shi, Yunhong Zhao, Yajun Zhang, Jie Wang
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Setting standards for data driven materials science npj Comput. Mater. (IF 9.4) Pub Date : 2024-10-01 Keith T. Butler, Kamal Choudhary, Gabor Csanyi, Alex M. Ganose, Sergei V. Kalinin, Dane Morgan
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Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-30 Tuhin Mukherjee, Junji Shinjo, Tarasankar DebRoy, Chinnapat Panwisawas
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High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-30 Viet-Anh Ha, Feliciano Giustino
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Machine-learned coarse-grained potentials for particles with anisotropic shapes and interactions npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-28 Gerardo Campos-Villalobos, Rodolfo Subert, Giuliana Giunta, Marjolein Dijkstra
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Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60 npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-28 Bin Liu, Jirui Jin, Mingjie Liu
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Computational screening of sodium solid electrolytes through unsupervised learning npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-20 Damdae Park, Wonsuk Chung, Byoung Koun Min, Ung Lee, Seungho Yu, Kyeongsu Kim
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Data-driven discovery of dynamics from time-resolved coherent scattering npj Comput. Mater. (IF 9.4) Pub Date : 2024-09-20 Nina Andrejevic, Tao Zhou, Qingteng Zhang, Suresh Narayanan, Mathew J. Cherukara, Maria K. Y. Chan
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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
更新日期：2024-11-15
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