Learning to Use the Force: Fitting Repulsive Potentials in Density

Machine learned features from density of states for accurate adsorption energy prediction

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Journal of Chemical Theory and Computation Vol. 16 No. 4 - ACS Publications

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Journal of Chemical Theory and Computation Vol. 16 No. 4 - ACS Publications

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Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression,Journal of Chemical Theory and Computation - X-MOL

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PDF) Small training data set based SCC-DFTB repulsive parameter fitting study

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PDF] Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks.