Works in NPJ Computational Materials, 2025, Vol 11, Issue 1

Results: 213

Simulation of intercalation and phase transitions in nano-porous, polycrystalline agglomerates.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01707-1

By:

Daubner, Simon;
Weichel, Marcel;
Reder, Martin;
Schneider, Daniel;
Huang, Qi;
Cohen, Alexander E.;
Bazant, Martin Z.;
Nestler, Britta

Publication type:

Article

Data-driven microstructural optimization of Ag-Bi-I perovskite-inspired materials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01701-7

By:

Nandishwara, Kshithij Mysore;
Cheng, Shuan;
Liu, Pengjun;
Zhu, Huimin;
Guo, Xiaoyu;
Massabuau, Fabien C.-P.;
Hoye, Robert L. Z.;
Sun, Shijing

Publication type:

Article

Machine learning-driven molecular dynamics decodes thermal tuning in graphene foam composites.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01710-6

By:

Zhang, Pingyang;
Zhang, Shaodong;
Qin, Yihan;
Du, Tingting;
Wei, Lei;
Li, Xiangyu

Publication type:

Article

High-throughput discovery of perturbation-induced topological magnons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01706-2

By:

Karaki, Mohammed J.;
Fahmy, Ahmed E.;
Williams, Archibald J.;
Haravifard, Sara;
Goldberger, Joshua E.;
Lu, Yuan-Ming

Publication type:

Article

Enhancing transferability of machine learning-based polarizability models in condensed-phase systems via atomic polarizability constraint.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01705-3

By:

Fang, Mandi;
Zhang, Yinqiao;
Fan, Zheyong;
Tan, Daquan;
Cao, Xiaoyong;
Wei, Chunlei;
Xu, Nan;
He, Yi

Publication type:

Article

Dynamic oxygen-redox evolution of cathode reactions based on the multistate equilibrium potential model.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01714-2

By:

Ran, Nian;
Li, Chengbo;
Cui, Qinwen;
Xue, Dezhen;
Liu, Jianjun

Publication type:

Article

A multi-objective synergistic design for low modulus and high yield strength in complex concentrated alloys.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01713-3

By:

Yin, Qingfeng;
Wu, Yuan;
Wu, Honghui;
Zhang, Xiaobin;
Jiang, Suihe;
Wang, Hui;
Liu, Xiongjun;
Lu, Zhaoping

Publication type:

Article

P̂T̂ symmetry controlled magnetic order switching.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01699-y

By:

Niu, Ziyu;
Sun, Jing;
Zhang, Zekun;
Zheng, Xiaohong;
Jing, Xixiang;
Wan, Jingjing;
Wang, Jing;
Shi, Junqin;
Liu, Li-min;
Liu, Weimin;
Fan, Xiaoli;
Cao, Tengfei

Publication type:

Article

Materials design with target-oriented Bayesian optimization.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01704-4

By:

Tian, Yuan;
Li, Tongtong;
Pang, Jianbo;
Zhou, Yumei;
Xue, Dezhen;
Ding, Xiangdong;
Lookman, Turab

Publication type:

Article

Discovery of liquid crystalline polymers with high thermal conductivity using machine learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01671-w

By:

Maeda, Hayato;
Wu, Stephen;
Marui, Rika;
Yoshida, Erina;
Hatakeyama-Sato, Kan;
Nabae, Yuta;
Nakagawa, Shiori;
Ryu, Meguya;
Ishige, Ryohei;
Noguchi, Yoh;
Hayashi, Yoshihiro;
Ishii, Masashi;
Kuwajima, Isao;
Jiang, Felix;
Vu, Xuan Thang;
Ingebrandt, Sven;
Tokita, Masatoshi;
Morikawa, Junko;
Yoshida, Ryo;
Hayakawa, Teruaki

Publication type:

Article

Learning atomic forces from uncertainty-calibrated adversarial attacks.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01703-5

By:

Cezar, Henrique Musseli;
Bodenstein, Tilmann;
Sveinsson, Henrik Andersen;
Ledum, Morten;
Reine, Simen;
Bore, Sigbjørn Løland

Publication type:

Article

Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01690-7

By:

Köster, Konstantin;
Binninger, Tobias;
Kaghazchi, Payam

Publication type:

Article

Pretrained E(3)-equivariant message-passing neural networks with multi-level representations for organic molecule spectra prediction.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01698-z

By:

Xu, Yuzhi;
Bian, Daqian;
Ju, Cheng-Wei;
Zhao, Fanyu;
Xie, Pujun;
Wang, Yuanqing;
Hu, Wei;
Sun, Zhenrong;
Zhang, John Z. H.;
Zhu, Tong

Publication type:

Article

A machine learning approach to designing and understanding tough, degradable polyamides.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01696-1

By:

Amamoto, Yoshifumi;
Koganemaru, Chie;
Kojio, Ken;
Takahara, Atsushi;
Yamamoto, Sayoko;
Okazawa, Kazuki;
Tsuji, Yuta;
Aritake, Toshimitsu;
Terayama, Kei

Publication type:

Article

Transition state structure detection with machine learningś.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01693-4

By:

Si, Yitao;
Ma, Yiding;
Yu, Tao;
Wu, Yifan;
Liu, Yingzhe;
Lai, Weipeng;
Zhang, Zhixiang;
Shi, Jinwen;
Guo, Liejin;
Prezhdo, Oleg V.;
Liu, Maochang

Publication type:

Article

Machine learning and data-driven methods in computational surface and interface science.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01691-6

By:

Hörmann, Lukas;
Stark, Wojciech G.;
Maurer, Reinhard J.

Publication type:

Article

Addressing data scarcity in nanomaterial segmentation networks with differentiable rendering and generative modeling.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01702-6

By:

Possart, Dennis;
Mill, Leonid;
Vollnhals, Florian;
Hildebrand, Tor;
Suter, Peter;
Hoffmann, Mathis;
Utz, Jonas;
Augsburger, Daniel;
Thies, Mareike;
Gu, Mingxuan;
Wagner, Fabian;
Sarau, George;
Christiansen, Silke;
Breininger, Katharina

Publication type:

Article

Virtual experiments in computational magnetism with mag2exp.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01686-3

By:

Holt, Samuel J. R.;
Lang, Martin;
Loudon, James C.;
Hicken, Thomas J.;
Suess, Dieter;
Cortés-Ortuño, David;
Pathak, Swapneel A.;
Beg, Marijan;
Zulfiqar, Kauser;
Fangohr, Hans

Publication type:

Article

Data-driven low-rank approximation for the electron-hole kernel and acceleration of time-dependent GW calculations.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01680-9

By:

Hou, Bowen;
Wu, Jinyuan;
Chang Lee, Victor;
Guo, Jiaxuan;
Liu, Luna Y.;
Qiu, Diana Y.

Publication type:

Article

Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01678-3

By:

Wang, Jingwen;
Zhu, Zheng;
Jiang, Tianran;
Chen, Ke

Publication type:

Article

Agent-based multimodal information extraction for nanomaterials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01674-7

By:

Odobesku, R.;
Romanova, K.;
Mirzaeva, S.;
Zagorulko, O.;
Sim, R.;
Khakimullin, R.;
Razlivina, J.;
Dmitrenko, A.;
Vinogradov, V.

Publication type:

Article

NeuralMag: an open-source nodal finite-difference code for inverse micromagnetics.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01688-1

By:

Abert, C.;
Bruckner, F.;
Voronov, A.;
Lang, M.;
Pathak, S. A.;
Holt, S.;
Kraft, R.;
Allayarov, R.;
Flauger, P.;
Koraltan, S.;
Schrefl, T.;
Chumak, A.;
Fangohr, H.;
Suess, D.

Publication type:

Article

Author Correction: Shotgun crystal structure prediction using machine-learned formation energies.

Published in:

2025

By:

Liu, Chang;
Tamaki, Hiromasa;
Yokoyama, Tomoyasu;
Wakasugi, Kensuke;
Yotsuhashi, Satoshi;
Kusaba, Minoru;
Oganov, Artem R.;
Yoshida, Ryo

Publication type:

Correction Notice

Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01682-7

By:

Chen, Ching-Chien;
Appleton, Robert J.;
Mishra, Saswat;
Nykiel, Kat;
Strachan, Alejandro

Publication type:

Article

Author Correction: Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions.

Published in:

2025

By:

Minami, Shunya;
Hayashi, Yoshihiro;
Wu, Stephen;
Fukumizu, Kenji;
Sugisawa, Hiroki;
Ishii, Masashi;
Kuwajima, Isao;
Shiratori, Kazuya;
Yoshida, Ryo

Publication type:

Correction Notice

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01642-1

By:

Narasimha, Ganesh;
Kong, Dejia;
Regmi, Paras;
Jin, Rongying;
Gai, Zheng;
Vasudevan, Rama;
Ziatdinov, Maxim

Publication type:

Article

Inverse mapping of properties to composition through generative modeling for designing molten salts.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01638-x

By:

Barra, Julian;
Chahal, Rajni;
Banerjee, Shubhojit;
Lupo Pasini, Massimiliano;
Irle, Stephan;
Lam, Stephen

Publication type:

Article

LLM-Prop: predicting the properties of crystalline materials using large language models.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01536-2

By:

Niyongabo Rubungo, Andre;
Arnold, Craig;
Rand, Barry P.;
Dieng, Adji Bousso

Publication type:

Article

Creation and control of valley currents in graphene by few cycle light pulses.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01689-0

By:

Gill, Deepika;
Sharma, Sangeeta;
Dewhurst, Kay;
Shallcross, Sam

Publication type:

Article

Massive discovery of crystal structures across dimensionalities by leveraging vector quantization.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01613-6

By:

Qiu, ZiJie;
Jin, Luozhijie;
Du, Zijian;
Chen, Hongyu;
Mao, Guanyao;
Cen, Yan;
Sun, Siqi;
Mei, Yongfeng;
Zhang, Hao

Publication type:

Article

First-principles Hubbard parameters with automated and reproducible workflows.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01685-4

By:

Bastonero, Lorenzo;
Malica, Cristiano;
Macke, Eric;
Bercx, Marnik;
Huber, Sebastiaan;
Timrov, Iurii;
Marzari, Nicola

Publication type:

Article

An informatics framework for the design of sustainable, chemically recyclable, synthetically accessible, and durable polymers.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01683-6

By:

Kern, Joseph;
Su, Yong-Liang;
Gutekunst, Will;
Ramprasad, Rampi

Publication type:

Article

Machine learning on multiple topological materials datasets.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01687-2

By:

He, Yuqing;
De Breuck, Pierre-Paul;
Weng, Hongming;
Giantomassi, Matteo;
Rignanese, Gian-Marco

Publication type:

Article

A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01675-6

By:

Levi Hadari, Noam;
Caspary Toroker, Maytal

Publication type:

Article

High-throughput alloy and process design for metal additive manufacturing.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01670-x

By:

Sheikh, Sofia;
Vela, Brent;
Honarmandi, Pejman;
Morcos, Peter;
Shoukr, David;
Kotb, Abdelrahman Mostafa;
Karaman, Ibrahim;
Elwany, Alaa;
Arróyave, Raymundo

Publication type:

Article

Bridging deep learning force fields and electronic structures with a physics-informed approach.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01668-5

By:

Qi, Yubo;
Gong, Weiyi;
Yan, Qimin

Publication type:

Article

Universal machine learning interatomic potentials are ready for phonons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01650-1

By:

Loew, Antoine;
Sun, Dewen;
Wang, Hai-Chen;
Botti, Silvana;
Marques, Miguel A. L.

Publication type:

Article

A machine learning approach to predict tight-binding parameters for point defects via the projected density of states.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01634-1

By:

Fried, Henry Phillip;
Barragan-Yani, Daniel;
Libisch, Florian;
Wirtz, Ludger

Publication type:

Article

Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01667-6

By:

Zhang, Fan;
Fu, Li;
Gao, Weiwei;
Zhang, Peihong;
Zhao, Jijun

Publication type:

Article

Comment on "Machine learning enhanced analysis of EBSD data for texture representation".

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01557-x

By:

Schaeben, Helmut;
van den Boogaart, K. Gerald

Publication type:

Article

Automated generation of structure datasets for machine learning potentials and alloys.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01669-4

By:

Poul, Marvin;
Huber, Liam;
Neugebauer, Jörg

Publication type:

Article

Defect inducing large spin orbital coupling enhances magnetic recovery dynamics in CrI3 monolayer.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01665-8

By:

Zhou, Yu;
Zhao, Ke;
Zheng, Zhenfa;
Xiang, Huiwen;
Zhao, Jin;
Liu, Chengyan

Publication type:

Article

SeeBand: a highly efficient, interactive tool for analyzing electronic transport data.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01645-y

By:

Parzer, Michael;
Riss, Alexander;
Garmroudi, Fabian;
de Boor, Johannes;
Mori, Takao;
Bauer, Ernst

Publication type:

Article

Nanoscale confinement of phonon flow and heat transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01593-7

By:

Beardo, Albert;
Chen, Weinan;
McBennett, Brendan;
Karimzadeh Sabet, Tara;
Nelson, Emma E.;
Culman, Theodore H.;
Kapteyn, Henry C.;
Knobloch, Joshua L.;
Murnane, Margaret M.;
Dabo, Ismaila

Publication type:

Article

Unveiling hydrogen chemical states in supersaturated amorphous alumina via machine learning-driven atomistic modeling.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01676-5

By:

Gramatte, Simon;
Politano, Olivier;
Jakse, Noel;
Cancellieri, Claudia;
Utke, Ivo;
Jeurgens, Lars P. H.;
Turlo, Vladyslav

Publication type:

Article

Importance of enforcing Hund's rules in density functional theory calculations of rare earth magnetocrystalline anisotropy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01632-3

By:

Lee, Y.;
Ning, Z.;
Flint, R.;
McQueeney, R. J.;
Mazin, I. I.;
Ke, Liqin

Publication type:

Article

Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01672-9

By:

Zhang, Juan;
Gong, Jiayi;
Chen, Hongyu;
Peng, Lei;
Shao, Hezhu;
Cen, Yan;
Zhuang, Jun;
Zhu, Heyuan;
Zhou, Jinjian;
Zhang, Hao

Publication type:

Article

An unsupervised machine learning based approach to identify efficient spin-orbit torque materials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01626-1

By:

Sayed, Shehrin;
Kleidermacher, Hannah Calzi;
Hashemi-Asasi, Giulianna;
Hsu, Cheng-Hsiang;
Salahuddin, Sayeef

Publication type:

Article

Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01672-9

By:

Zhang, Juan;
Gong, Jiayi;
Chen, Hongyu;
Peng, Lei;
Shao, Hezhu;
Cen, Yan;
Zhuang, Jun;
Zhu, Heyuan;
Zhou, Jinjian;
Zhang, Hao

Publication type:

Article

Author Correction: Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure.

Published in:

2025

By:

Mu, Xinpeng;
Wu, Yao;
Zeng, Binjian;
Jiang, Jie;
Zhou, Yichun;
Yin, Lu;
Liao, Min;
Yang, Qiong

Publication type:

Correction Notice