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.
Переведенное названиеСравнительное исследование многостенных нанотрубок WS2 с использованием универсальных межатомных потенциалов на основе машинного обучения и атомистического силового поля.
Язык оригиналаанглийский
Номер статьиe70575
Число страниц12
ЖурналChemphyschem : a European journal of chemical physics and physical chemistry
Том27
DOI
СостояниеОпубликовано - 7 сен 2026

    Предметные области Scopus

  • Материаловедение (все)

    Области исследований

  • atomistic force field, uMLIP, interwall distances, monolayers, nanotubes

ID: 162088202