TY - JOUR

T1 - A Comparative Study of Multiwalled WS2 Nanotubes Using Universal Machine Learning Interatomic Potentials and an Atomistic Force Field

AU - Бандура, Андрей Вилович

AU - Эварестов, Роберт Александрович

AU - Кузьмин, Алексей

AU - Лукьянов, Сергей Иванович

AU - Домнин, Антон Владимирович

AU - Буторлин, Олег Сергеевич

PY - 2026/9/7

Y1 - 2026/9/7

N2 - 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.

AB - 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.

KW - atomistic force field

KW - uMLIP

KW - interwall distances

KW - monolayers

KW - nanotubes

U2 - 10.1002/cphc.70575

DO - 10.1002/cphc.70575

M3 - Article

VL - 27

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

M1 - e70575

ER -