Prospect of high-temperature superconductivity in layered metal borocarbides

Charlsey R. Tomassetti, Gyanu P. Kafle, Edan T. Marcial, Elena R. Margine and Aleksey N. Kolmogorov

J. Mater. Chem. C, 2024, 12, 4870
DOI: 10.1039/D4TC00210E

General-purpose machine-learned potential for 16 elemental metals and their alloys

Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eric Lindgren, Yong Wang, Shunda Chen, Ke Xu, Ting Liang, Penghua Ying, Nan Xu, Zhiqiang Zhao, Jiuyang Shi, Junjie Wang, Shuang Lyu, Zezhu Zeng, Shirong Liang, Haikuan Dong, Ligang Sun, Yue Chen, Zhuhua Zhang, Wanlin Guo, Ping Qian, Jian Sun, Paul Erhart, Tapio Ala-Nissila, Yanjing Su and Zheyong Fan

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-54554-x

Globally stable and metastable crystal structure enumeration using polynomial machine learning potentials for elemental As, Bi, Ga, In, La, P, Sb, Sn, and Te

Atsuto Seko

Phys. Rev. B, 2024, 110
DOI: 10.1103/PhysRevB.110.224102

First-principles design of ambient-pressure MgxB2C2 and NaxBC superconductors

Charlsey R. Tomassetti, Daviti Gochitashvili, Christopher Renskers, Elena R. Margine and Aleksey N. Kolmogorov

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.114801

Machine learning in energy storage material discovery and performance prediction

Guochang Huang, Fuqiang Huang and Wujie Dong

Chemical Engineering Journal, 2024, 492, 152294
DOI: 10.1016/j.cej.2024.152294

Machine learned interatomic potentials for ternary carbides trained on the AFLOW database

Josiah Roberts, Biswas Rijal, Simon Divilov, Jon-Paul Maria, William G. Fahrenholtz, Douglas E. Wolfe, Donald W. Brenner, Stefano Curtarolo and Eva Zurek

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01321-7

Energetics of Point Defects in D0a Ag3Sn: First‐Principles Calculations

Nikolay Zotov

Physica Status Solidi (b), 2025, 262
DOI: 10.1002/pssb.202400354

Capturing short-range order in high-entropy alloys with machine learning potentials

Yifan Cao, Killian Sheriff and Rodrigo Freitas

npj Comput Mater, 2025, 11
DOI: 10.1038/s41524-025-01722-2