DOI

For the first time, both the original (“vanilla”) and fine‐tuned uMLIPs were benchmarked against quantum chemical calculations and atomistic force field models for single‐walled and multiwalled nanotubes. The comparison reveals excellent agreement in structural features between the approaches, although the CHGNet uMLIP tends to underestimate interlayer interaction contributions, affecting certain energy‐related parameters. However, uMLIPs are a significantly less labor‐intensive alternative to traditional force field engineering. With further refinement, they could be used to study multiwalled nanotubes.
Translated title of the contributionСравнительное исследование многостенных нанотрубок WS2 с использованием универсальных межатомных потенциалов на основе машинного обучения и атомистического силового поля.
Original languageEnglish
Article numbere70575
Number of pages12
JournalChemphyschem : a European journal of chemical physics and physical chemistry
Volume27
DOIs
StatePublished - 7 Sep 2026

    Scopus subject areas

  • Materials Science(all)

ID: 162088202