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

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A Comparative Study of Multiwalled WS2 Nanotubes Using Universal Machine Learning Interatomic Potentials and an Atomistic Force Field. / Бандура, Андрей Вилович ; Эварестов, Роберт Александрович; Кузьмин, Алексей; Лукьянов, Сергей Иванович; Домнин, Антон Владимирович ; Буторлин, Олег Сергеевич.

In: Chemphyschem : a European journal of chemical physics and physical chemistry, Vol. 27, No. 18, e70575, 23.09.2026.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{f360a2787c0740a0b9032ed87564b40d,

title = "A Comparative Study of Multiwalled WS2 Nanotubes Using Universal Machine Learning Interatomic Potentials and an Atomistic Force Field",

abstract = "This study explores the properties of multiwalled WS2 nanotubes using the CHGNet universal machine-learning interatomic potential (uMLIP) and the atomistic force field previously developed by our team. 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.",

keywords = "atomistic force field, uMLIP, interwall distances, monolayers, nanotubes, atomistic force field, interwall distances, monolayers, nanotubes, uMLIP",

author = "Бандура, {Андрей Вилович} and Эварестов, {Роберт Александрович} and Алексей Кузьмин and Лукьянов, {Сергей Иванович} and Домнин, {Антон Владимирович} and Буторлин, {Олег Сергеевич}",

year = "2026",

month = sep,

day = "23",

doi = "10.1002/cphc.70575",

language = "English",

volume = "27",

journal = "Chemphyschem : a European journal of chemical physics and physical chemistry",

issn = "1439-4235",

publisher = "Wiley-Blackwell",

number = "18",

}

RIS

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 - 2026/9/23

Y1 - 2026/9/23

N2 - This study explores the properties of multiwalled WS2 nanotubes using the CHGNet universal machine-learning interatomic potential (uMLIP) and the atomistic force field previously developed by our team. 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 - This study explores the properties of multiwalled WS2 nanotubes using the CHGNet universal machine-learning interatomic potential (uMLIP) and the atomistic force field previously developed by our team. 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

KW - atomistic force field

KW - interwall distances

KW - monolayers

KW - nanotubes

KW - uMLIP

UR - https://www.mendeley.com/catalogue/12d48b2d-f931-3be1-a2ce-2372a062ec3a/

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

IS - 18

M1 - e70575

ER -

ID: 162088202