• Corpus ID: 235727707

Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP

@inproceedings{Huerta2021CalculationsOR,
  title={Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP},
  author={Gerardo Valadez Huerta and Yusuke Nanba and Iori Kurata and Kosuke Nakago and So Takamoto and Chikashi Shinagawa and Michihisa Koyama},
  year={2021}
}
Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP Gerardo Valadez Huerta *, Yusuke Nanba, Iori Kurata, Kosuke Nakago, So Takamoto, Chikashi Shinagawa, Michihisa Koyama ,b *, a Research Initiative for Supra Materials, Shinshu University b Open Innovation Institute, Kyoto University c Preferred Networks, Inc. *valadez@shinshu-u.ac.jp; kurata@preferred.jp; koyama_michihisa@shinshu-u.ac.jp, koyama.michihisa.5k@kyoto-u.ac.jpΒ 

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Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens.
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This work provides an extension of the ANI-1x model that is trained to three additional chemical elements: S, F, and Cl, and is shown to accurately predict molecular energies compared to DFT with a ~106 factor speedup and a negligible slowdown.
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