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 7
Error in force calculations as a function of the size of the cluster of atoms considered in the RMCProfile energy calculation. The computation time scales linearly with the number of atoms in the cluster (black dashed line).

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 57| Part 6| December 2024|

https://doi.org/10.1107/S1600576724009282

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