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 1
Left: distribution of the unit-cell volume for prospective artificial structures generated by sampling unit-cell dimensions uniformly between 4 and 10 Å; unit-cell volume distribution for P2₁/c structures with 4 Å ≤ A_n ≤ 10 Å found in databases with a fit to the log-normal distribution; unit-cell volume distribution of the original PhAI training data set. Right: distribution of the unit-cell volume for prospective artificial structures generated by sampling unit-cell dimensions uniformly between 4 and 50 Å; unit-cell volume distribution for all structures with 4 Å ≤ A_n ≤ 50 Å found in databases with a fit to the log-normal distribution.

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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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