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H. Assem

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Jul 2026

Net force analysis of the B3LYP-D3BJ/DZVP subset of the SPICE dataset: A diagnostic tool for machine learning force fields.

Molecular net force provides a complementary diagnostic of force consistency but should not be interpreted as a direct measure of atomic-force accuracy, and the proposed framework is readily applicable to quality assessment of DFT datasets used for machine learning.

H. Assem, K. Appiah, C. Subaar · 0 citations