Accelerating training of MLIPs through small-cell training

• Published in: Journal of materials research Vol. 38; no. 24; pp. 5095 - 5105
• Main Authors: Meziere, Jason A., Luo, Yu, Xia, Yi, Béland, Laurent Karim, Daymond, Mark R., Hart, Gus L. W.
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 28.12.2023; Springer Nature B.V
• Subjects: Applied and Technical Physics; Biomaterials; Chemistry and Materials Science; Density functional theory; Inorganic Chemistry; Invited Paper; Learning; Materials Engineering; Materials research; Materials Science; Molecular dynamics; Nanotechnology; Phase transitions; Training; Zirconium
• ISSN: 0884-2914; 2044-5326
• DOI: 10.1557/s43578-023-01194-4

While machine-learned interatomic potentials have become a mainstay for modeling materials, designing training sets that lead to robust potentials is challenging. Automated methods, such as active learning and on-the-fly learning, construct reliable training sets, but these processes can be resource-intensive. Current training approaches often use density functional theory calculations that have the same cell size as the simulations that the potential is explicitly trained to model. Here, we demonstrate an easy-to-implement small-cell training protocol and use it to model the Zr-H system. This training leads to a potential that accurately predicts known stable Zr-H phases and reproduces the α - β pure zirconium phase transition in molecular dynamics simulations. Compared to traditional active learning, small-cell training decreased the training time of the α - β zirconium phase transition by approximately 20 times. The potential describes the phase transition with a degree of accuracy similar to that of the large-cell training method. Graphical abstract