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Figure 5
(a) Process flow for training MLIPs on results from RMC refinements, using an active learning approach. (b) Method for extracting a local environment from an RMC supercell and embedding it in a supercell suitable for DFT calculations. The colored atom positions are from the RMC supercell, within the cutoff radius of the high-uncertainty local environment. The remaining gray atoms are from the average positions.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 6| December 2024|
https://doi.org/10.1107/S1600576724009282
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