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arXiv · 1608.07374

Machine Learning for Atomic Forces in a Crystalline Solid: Transferability to Various Temperatures

Teppei Suzuki·Ryo Tamura·Tsuyoshi Miyazaki
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Abstract

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of atoms, we trained a machine-learning model on a crystalline silicon system in order to directly predict the atomic forces at a wide range of temperatures. Our idea is to construct a machine-learning model using a quantum-mechanical data set taken from canonical-ensemble simulations at a higher temperature, or an upper bound of the temperature range. With our model, the force prediction errors were about 2% or smaller with respect to the corresponding force ranges, in the temperature region between 300 and 1650 K. We also verified the applicability to a larger system, ensuring the transferability with respect to system size.

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Teppei Suzuki, Ryo Tamura, Tsuyoshi Miyazaki. 2016-08-26. Machine Learning for Atomic Forces in a Crystalline Solid: Transferability to Various Temperatures. https://doi.org/10.1002/qua.25307

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