view article
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|
https://doi.org/10.1107/S1600576724009282
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS