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  • Willman, Jonathan T.Univ S Florida, Dept Phys, Tampa, FL 33620 USA. (author)

Machine learning interatomic potential for simulations of carbon at extreme conditions

  • Article/chapterEnglish2022

Publisher, publication year, extent ...

  • American Physical Society (APS),2022
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:kth-323593
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-323593URI
  • https://doi.org/10.1103/PhysRevB.106.L180101DOI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • QC 20230208
  • A spectral neighbor analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20 000 K). This was achieved using a large database of experimentally relevant quantum molecular dynamics (QMD) data, training the SNAP potential using a robust machine learning methodology, and performing extensive validation against QMD and experimental data. The resultant carbon MLIP demonstrates unprecedented accuracy and transferability in predicting the carbon phase diagram, melting curves of crystalline phases, and the shock Hugoniot, all within 3% of QMD. By achieving quantum accuracy and efficient implementation on leadership-class high-performance computing systems, SNAP advances frontiers of classical MD simulations by enabling atomic-scale insights at experimental time and length scales.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Nguyen-Cong, KienUniv S Florida, Dept Phys, Tampa, FL 33620 USA. (author)
  • Williams, Ashley S.Univ S Florida, Dept Phys, Tampa, FL 33620 USA. (author)
  • Belonoshko, AnatolyKTH,Kondenserade materiens teori(Swepub:kth)u14jwox1 (author)
  • Moore, Stan G.Sandia Natl Labs, Albuquerque, NM 87185 USA. (author)
  • Thompson, Aidan P.Sandia Natl Labs, Albuquerque, NM 87185 USA. (author)
  • Wood, Mitchell A.Sandia Natl Labs, Albuquerque, NM 87185 USA. (author)
  • Oleynik, Ivan I.Univ S Florida, Dept Phys, Tampa, FL 33620 USA. (author)
  • Univ S Florida, Dept Phys, Tampa, FL 33620 USA.Kondenserade materiens teori (creator_code:org_t)

Related titles

  • In:Physical Review B: American Physical Society (APS)106:182469-99502469-9969

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