Linear Atomic Cluster Expansion Force Fields for Organic
Molecules: Beyond RMSE
Posted on 2021-11-04 - 17:04
We demonstrate that
fast and accurate linear force fields can be
built for molecules using the atomic cluster expansion (ACE) framework.
The ACE models parametrize the potential energy surface in terms of
body-ordered symmetric polynomials making the functional form reminiscent
of traditional molecular mechanics force fields. We show that the
four- or five-body ACE force fields improve on the accuracy of the
empirical force fields by up to a factor of 10, reaching the accuracy
typical of recently proposed machine-learning-based approaches. We
not only show state of the art accuracy and speed on the widely used
MD17 and ISO17 benchmark data sets, but we also go beyond RMSE by
comparing a number of ML and empirical force fields to ACE on more
important tasks such as normal-mode prediction, high-temperature molecular
dynamics, dihedral torsional profile prediction, and even bond breaking.
We also demonstrate the smoothness, transferability, and extrapolation
capabilities of ACE on a new challenging benchmark data set comprised
of a potential energy surface of a flexible druglike molecule.
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Kovács, Dávid Péter; Oord, Cas van der; Kucera, Jiri; Allen, Alice E. A.; Cole, Daniel J.; Ortner, Christoph; et al. (2021). Linear Atomic Cluster Expansion Force Fields for Organic
Molecules: Beyond RMSE. ACS Publications. Collection. https://doi.org/10.1021/acs.jctc.1c00647
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AUTHORS (7)
DK
Dávid Péter Kovács
CO
Cas van der Oord
JK
Jiri Kucera
AA
Alice E. A. Allen
DC
Daniel J. Cole
CO
Christoph Ortner
GC
Gábor Csányi
KEYWORDS
widely used md17temperature molecular dynamicsrecently proposed machinepotential energy surfacefunctional form reminiscentflexible druglike moleculeeven bond breakingempirical force fieldsatomic cluster expansionace models parametrizeorganic moleculesmolecules usingmode predictionimportant tasksextrapolation capabilitiesbeyond rmsebased approaches