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Updated: Dec 28, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Predicting material properties by integrating high-throughput experiments, high-throughput ab-initio calculations,
Yuma Iwasaki1,2, Masahiko Ishida1, Masayuki Shirane1,3
1Central Research Laboratories, NEC Corporation, Tsukuba, Japan.
Abstract:
High-throughput experiments (HTEs) have been powerful tools to obtain many materials data. However, HTEs often require expensive equipment. Although high-throughput ab-initio calculation (HTC) has the potential to make materials big data easier to collect, HTC does not represent the actual materials data obtained by HTEs in many cases. Here we propose using a combination of simple HTEs, HTC, and machine learning to predict material properties. We demonstrate that our method enables accurate and rapid prediction of the Kerr rotation mapping of an FexCoyNi1-x-y composition spread alloy. Our method has the potential to quickly predict the properties of many materials without a difficult and expensive HTE and thereby accelerate materials development.
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However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y.

