articleChemical ScienceJan 1, 2025DIAMOND OA

AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs

DMDylan M. AnstineRZR.I. ZubatyukOIOlexandr Isayev

Carnegie Mellon University

PubMed
Indexed incrossrefdoajpubmed

Abstract

Hybrid DFT level of theory quantum chemical calculations, AIMNet2 combines ML-parameterized short-range and physics-based long-range terms to attain generalizability that reaches from simple organics to diverse molecules with "exotic" element-organic bonding. We show that AIMNet2 outperforms semi-empirical GFN2-xTB and is on par with reference density functional theory for interaction energy contributions, conformer search tasks, torsion rotation profiles, and molecular-to-macromolecular geometry optimization. Overall, the demonstrated chemical coverage and computational efficiency of AIMNet2 is a significant step toward providing access to MLIPs that avoid the crucial limitation of curating additional quantum…

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91
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36.81
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100%
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82
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Authors

3

Topics & keywords

Topics
Keywords
  • Generalizability theory
  • Parameterized complexity
  • Density functional theory
  • Computer science
  • Artificial neural network
  • Organic molecules
  • Molecule
  • Quantum chemistry
UN Sustainable Development Goals
  • Affordable and clean energy
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