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This is a Systematic Review study.

September 12, 2025Structural DynamicsOpen Access

Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

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Hirshfeld atom refinement shows that systematic variation of parameters significantly influences results.
Observed improvements in refinement results using solvent models over gas-phase calculations highlight their effectiveness.
Testing 2496 structure refinements per amino acid underscores the thoroughness of this investigation.
Findings suggest that careful selection of theoretical methods, particularly Hartree-Fock, is crucial in HAR analyses.

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Implication

This systematic study evaluates wavefunction parameters in Hirshfeld atom refinement, indicating Hartree-Fock outperforms density functional theory methods.

Cite This Study

Brüx et al. (2025) studied this question.

synapsesocial.com/papers/68d44c3d31b076d99fa5576e https://doi.org/10.1063/4.0000774

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Implication

This systematic study evaluates wavefunction parameters in Hirshfeld atom refinement, indicating Hartree-Fock outperforms density functional theory methods.

Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

Key Points

Discussion

Implication

Cite This Study

Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement

Key Points

Discussion

Implication

Cite This Study

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