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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 9.7) 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 9.7) 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 9.7) 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 9.7) 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 9.7) 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 9.7) 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 9.7) 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 9.7) Pub Date : 2024-05-08 Kang-Hyun Lee, Gun Jin Yun
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Coexistence of superconductivity and topological phase in kagome metals ANb3Bi5 (A = K, Rb, Cs) npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-08 Jianguo Si, Lanting Shi, Bozhu Chen, Huanhuan Yang, Jiyu Xu, Miao Liu, Sheng Meng
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Compositional design and phase formation capability of high-entropy rare-earth disilicates from machine learning and decision fusion npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Yun Fan, Yuelei Bai, Qian Li, Zhiyao Lu, Dong Chen, Yuchen Liu, Wenxian Li, Bin Liu
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Pretraining of attention-based deep learning potential model for molecular simulation npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Duo Zhang, Hangrui Bi, Fu-Zhi Dai, Wanrun Jiang, Xinzijian Liu, Linfeng Zhang, Han Wang
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Imaging and ferroelectric orientation mapping of photostriction in a single Bismuth Ferrite nanocrystal npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Ahmed H. Mokhtar, David Serban, Daniel G. Porter, Gareth Nisbet, Steve Collins, Alessandro Bombardi, Marcus C. Newton
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JARVIS-Leaderboard: a large scale benchmark of materials design methods npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Kamal Choudhary, Daniel Wines, Kangming Li, Kevin F. Garrity, Vishu Gupta, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Addis Fuhr, Panchapakesan Ganesh, Paul R. C. Kent, Keqiang Yan, Yuchao Lin, Shuiwang Ji, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Ankit Agrawal, Pratyush Tiwary, Eric Beyerle, Peter Minch, Trevor David Rhone, Ichiro Takeuchi, Robert B. Wexler, Arun Mannodi-Kanakkithodi
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Complexity of many-body interactions in transition metals via machine-learned force fields from the TM23 data set npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Cameron J. Owen, Steven B. Torrisi, Yu Xie, Simon Batzner, Kyle Bystrom, Jennifer Coulter, Albert Musaelian, Lixin Sun, Boris Kozinsky
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Towards accurate prediction of configurational disorder properties in materials using graph neural networks npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-07 Zhenyao Fang, Qimin Yan
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Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-06 Viktor C. Birschitzky, Igor Sokolović, Michael Prezzi, Krisztián Palotás, Martin Setvín, Ulrike Diebold, Michele Reticcioli, Cesare Franchini
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Composition and state prediction of lithium-ion cathode via convolutional neural network trained on scanning electron microscopy images npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-04 Jimin Oh, Jiwon Yeom, Benediktus Madika, Kwang Man Kim, Chi Hao Liow, Joshua C. Agar, Seungbum Hong
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Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-03 Wouter Edeling, Maxime Vassaux, Yiming Yang, Shunzhou Wan, Serge Guillas, Peter V. Coveney
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Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-03 Stephan Thaler, Felix Mayr, Siby Thomas, Alessio Gagliardi, Julija Zavadlav
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Surface-dominated conductance scaling in Weyl semimetal NbAs npj Comput. Mater. (IF 9.7) Pub Date : 2024-05-02 Sushant Kumar, Yi-Hsin Tu, Sheng Luo, Nicholas A. Lanzillo, Tay-Rong Chang, Gengchiau Liang, Ravishankar Sundararaman, Hsin Lin, Ching-Tzu Chen
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Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-29 Viktor Zaverkin, David Holzmüller, Henrik Christiansen, Federico Errica, Francesco Alesiani, Makoto Takamoto, Mathias Niepert, Johannes Kästner
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Group IV topological quantum alloy and the role of short-range order: the case of Ge-rich Ge1–xPbx npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-25 Yunfan Liang, Shunda Chen, Xiaochen Jin, Damien West, Shui-Qing Yu, Tianshu Li, Shengbai Zhang
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Giant piezoelectricity driven by Thouless pump in conjugated polymers npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-23 Stefano Paolo Villani, Marco Campetella, Paolo Barone, Francesco Mauri
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Towards atom-level understanding of metal oxide catalysts for the oxygen evolution reaction with machine learning npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-22 Jaclyn R. Lunger, Jessica Karaguesian, Hoje Chun, Jiayu Peng, Yitong Tseo, Chung Hsuan Shan, Byungchan Han, Yang Shao-Horn, Rafael Gómez-Bombarelli
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High-throughput approach to explore cold metals for electronic and thermoelectric devices npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-22 Ligong Zhang, Fei Liu
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Giant and controllable nonlinear magneto-optical effects in two-dimensional magnets npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-22 Dezhao Wu, Meng Ye, Haowei Chen, Yong Xu, Wenhui Duan
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Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2 npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-18 Ronaldo Rodrigues Pela, Cecilia Vona, Sven Lubeck, Ben Alex, Ignacio Gonzalez Oliva, Claudia Draxl
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Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-18 Simon Daubner, Manuel Dillenz, Lukas Fridolin Pfeiffer, Cornelius Gauckler, Maxim Rosin, Nora Burgard, Jan Martin, Peter Axmann, Mohsen Sotoudeh, Axel Groß, Daniel Schneider, Britta Nestler
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Unlocking enhanced thermal conductivity in polymer blends through active learning npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-16 Jiaxin Xu, Tengfei Luo
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The rule of four: anomalous distributions in the stoichiometries of inorganic compounds npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-12 Elena Gazzarrini, Rose K. Cersonsky, Marnik Bercx, Carl S. Adorf, Nicola Marzari
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Computed entropy spectra for grain boundary segregation in polycrystals npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-12 Nutth Tuchinda, Christopher A. Schuh
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Central role of d-band energy level in Cu-based intermetallic alloys npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-11 Jing Zhao, Wenming Xia, Zhi Zeng, Xianlong Wang
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Rotational magnetoelectric switching in orthorhombic multiferroics npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-09 Xu Li, Hao Tian, Lan Chen, Hongjun Xiang, Jun-Ming Liu, L. Bellaiche, Di Wu, Yurong Yang
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Accurate machine learning force fields via experimental and simulation data fusion npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-05 Sebastien Röcken, Julija Zavadlav
Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity simulations or experiments, the former being the common case. However, both approaches are impaired by scarce and erroneous data resulting in models that either do
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Coupled cluster finite temperature simulations of periodic materials via machine learning npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-04 Basile Herzog, Alejandro Gallo, Felix Hummel, Michael Badawi, Tomáš Bučko, Sébastien Lebègue, Andreas Grüneis, Dario Rocca
Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, which significantly limits the predictive power of this approach. Coupled cluster theory, including single, double, and perturbative triple particle-hole excitation operators, is widely considered the ‘gold standard'
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Physics-inspired transfer learning for ML-prediction of CNT band gaps from limited data npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-02 Ksenia V. Bets, Patrick C. O’Driscoll, Boris I. Yakobson
Recent years have seen a drastic increase in the scientific use of machine learning (ML) techniques, yet their applications remain limited for many fields. Here, we demonstrate techniques that allow overcoming two obstacles to the widespread adoption of ML, particularly relevant to nanomaterials and nanoscience fields. Using the prediction of the band gap values of carbon nanotubes as a typical example
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Machine-learning potentials for nanoscale simulations of tensile deformation and fracture in ceramics npj Comput. Mater. (IF 9.7) Pub Date : 2024-04-02 Shuyao Lin, Luis Casillas-Trujillo, Ferenc Tasnádi, Lars Hultman, Paul H. Mayrhofer, Davide G. Sangiovanni, Nikola Koutná
Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from trivial since extended defects—governing plasticity and crack nucleation in most materials—are too large to be included in the training set. Using TiB2 as a model ceramic
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Recent progress of artificial intelligence for liquid-vapor phase change heat transfer npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-30 Youngjoon Suh, Aparna Chandramowlishwaran, Yoonjin Won
Artificial intelligence (AI) is shifting the paradigm of two-phase heat transfer research. Recent innovations in AI and machine learning uniquely offer the potential for collecting new types of physically meaningful features that have not been addressed in the past, for making their insights available to other domains, and for solving for physical quantities based on first principles for phase-change
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Optical second harmonic generation in anisotropic multilayers with complete multireflection of linear and nonlinear waves using ♯SHAARP.ml package npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-29 Rui Zu, Bo Wang, Jingyang He, Lincoln Weber, Akash Saha, Long-Qing Chen, Venkatraman Gopalan
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Addressing the effects of gas adsorption on monolayers beyond charge population analysis: the case of WS2 npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-28 Michele Giovanni Bianchi, Francesca Risplendi, Michele Re Fiorentin, Giancarlo Cicero
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An anisotropic lattice Boltzmann - phase field model for dendrite growth and movement in rapid solidification of binary alloys npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-28 Shilin Mao, Yuting Cao, Wei Chen, Dongke Sun
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Origin of shear induced ‘catching bonds’ on half Heusler thermoelectric compounds XFeSb (X = Nb, Ta) and SnNiY (Y = Ti, Zr, Hf) npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-27 Haoqin Ma, Xiege Huang, Zhongtao Lu, Xiaobin Feng, Bo Duan, Wenjuan Li, Yinhan Liu, Pengcheng Zhai, Guodong Li, Qingjie Zhang
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Ab initio theory of the nonequilibrium adsorption energy npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-22 Juho Lee, Hyeonwoo Yeo, Ryong-Gyu Lee, Yong-Hoon Kim
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MLMD: a programming-free AI platform to predict and design materials npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-21 Jiaxuan Ma, Bin Cao, Shuya Dong, Yuan Tian, Menghuan Wang, Jie Xiong, Sheng Sun
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Leveraging language representation for materials exploration and discovery npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-21 Jiaxing Qu, Yuxuan Richard Xie, Kamil M. Ciesielski, Claire E. Porter, Eric S. Toberer, Elif Ertekin
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Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions npj Comput. Mater. (IF 9.7) Pub Date : 2024-03-18 Yiwei You, Dexin Zhang, Fulun Wu, Xinrui Cao, Yang Sun, Zi-Zhong Zhu, Shunqing Wu
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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