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physics.comp-ph2018
Improving accuracy of interatomic potentials: more physics or more data? A case study of silica
Ivan S. Novikov, Alexander V. Shapeev
In this paper we test two strategies to improving the accuracy of machine-learning potentials, namely adding more fitting parameters thus making use of large volumes of available q…
physics.chem-ph2018★ 47 cited
Automated Calculation of Thermal Rate Coefficients using Ring Polymer Molecular Dynamics and Machine-Learning Interatomic Potentials with Active Learning
Ivan S. Novikov, Yury V. Suleimanov, Alexander V. Shapeev
We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynami…