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Tags: Machine Learning

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  1. Training data and Testing data for the neural network potential

    08 Apr 2019 | Datasets | Contributor(s): Ka-Ming Tam

    first 40000 lines for training from 500K to 2500K to 500K at 0 bar last 5000 lines for testing 500K to 1000K at 0 bar

  2. Identifying Melting Points of Metals from Classical Molecular Dynamics with Unsupervised Machine Learning Methods

    19 Mar 2018 | Publications | Contributor(s): Nicholas Walker, Ka-Ming Tam, Brian Novak, Mark Jarrell

    Classical molecular dynamics simulations of metallic systems over a large temperature range containing the melting point are analyzed using an unsupervised k-means clustering algorithm to classify...