Integrating machine learning interatomic potentials with hybrid reverse Monte Carlo structure refinements in RMCProfile

Cuillier, P.; Tucker, M.G.; Zhang, Y.

doi:10.1107/S1600576724009282

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 3
Convergence of the concentration of 〈100〉 vacancy pairs over the course of RMC refinements with and without potential constraints. The dashed line near zero marks the target vacancy concentration in the ground-truth structures.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 57| Part 6| December 2024| Pages 1780-1788

https://doi.org/10.1107/S1600576724009282

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