Acceleration for DFT Force calculations Sample Clauses

Acceleration for DFT Force calculations. ‌ In this section, I will give the prediction results upon a DFT database. Machine Learning of DFT or DFTB as the target learning object are equivalent in terms of function inference. However, they have underlying difference in the complexity of two different PESs, and smoothness of the two different force functions with respect to the represented configurations. The ML force accuracy is investigated further with augmentation of empirical force vectors into the representation. IVs IVs + SW IVs + DFTB IVs + SW + DFTB 0.6
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