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Figure 6
(a) Parity plots of force predictions on RMC structures, using different training data sets. From left to right, results are shown for the MLIP trained on reference structures generated with OTF MD, the RMC-based method presented here and the combined reference sets, respectively. The histogram above each parity plot shows the distribution of true forces on a logarithmic scale, with bin colors corresponding to the 95th percentile absolute error within each force range. (b) Mean absolute force error as a function of temperature for NPT MD up to 1750 K

Journal logoJOURNAL 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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