625 citations · 1.4k across the 11 of their papers we have counts for
3 papers · 2 filters
The MLIP package: Moment Tensor Potentials with MPI and Active Learning
Ivan S. Novikov, Konstantin Gubaev, Evgeny V. Podryabinkin +1
The subject of this paper is the technology (the "how") of constructing machine-learning interatomic potentials, rather than science (the "what" and "why") of atomistic simulations…
Nanoporous C3N4, C3N5 and C3N6 nanosheets; Novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties
Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi +4
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recentl…
In operando active learning of interatomic interaction during large-scale simulations
Max Hodapp, Alexander Shapeev
A well-known drawback of state-of-the-art machine-learning interatomic potentials is their poor ability to extrapolate beyond the training domain. For small-scale problems with ten…