On artificial crystal structure generation for solving the phase problem with deep learning

Melgalvis, D.M.; Rekis, T.

doi:10.1107/S2053273325009428

Acta Crystallographica Section A
Acta Crystallographica
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Figure 6
Correlation coefficient r versus unit-cell volume (N = 5000) for PhAI models trained: (a) on the original PhAI training set; (b) on structures generated by sampling the volume uniformly and randomly placing the atoms but respecting d_min; (c) on structures generated by sampling the volume log-normally and filling the unit cell with artificial molecules. The test structures are segregated by the number of special positions n occupied.

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ISSN: 2053-2733

Volume 82| Part 1| January 2026| Pages 32-40

https://doi.org/10.1107/S2053273325009428

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