Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

DOI10.1137/15M1054183zbMath1403.70008arXiv1512.06054OpenAlexW2197007850MaRDI QIDQ5298155

Alexander V. Shapeev

Publication date: 13 December 2016

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1512.06054

zbMATH Keywords

machine learninginteratomic potentialsmoment tensor potentials

Mathematics Subject Classification ID

Computational learning theory (68Q32) Generalized coordinates; event, impulse-energy, configuration, state, or phase space for problems in mechanics (70G10)

Related Items (10)

Atomic cluster expansion: completeness, efficiency and stability ⋮ Body-ordered approximations of atomic properties ⋮ A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials ⋮ Unnamed Item ⋮ QM/MM Methods for Crystalline Defects. Part 3: Machine-Learned MM Models ⋮ A theoretical case study of the generalization of machine-learned potentials ⋮ LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales ⋮ Proper orthogonal descriptors for efficient and accurate interatomic potentials ⋮ Locality of interatomic interactions in self-consistent tight binding models ⋮ Locality of interatomic forces in tight binding models for insulators

Uses Software

• mftoolbox

Cites Work

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• Theory of compressive sensing via \(\ell_1\)-minimization: a non-RIP analysis and extensions
• Locality of the Thomas-Fermi-von Weizsäcker equations
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
• Norms and exclusion theorems
• QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model
• Taylor expansion of the accumulated rounding error
• Functions of Matrices
• Wavelet Scattering Regression of Quantum Chemical Energies

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