EncyclopedAI

Retrieving "Data Set Selection" from the archives

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  1. Potential Energy Surface

    Linked via "Training Set Diversity"

    | Analytic Gradient | Forces ($\mathbf{F}_i$)/) | Basis Set Quality | Low to Moderate | Excellent for TS location |
    | Numerical Differentiation | Energies ($V$) | Grid Density | Moderate | Poor for high dimensions due to grid sparsity |
    | Neural Network Potentials (NNPs) | [Energy](/entr…