DeePMD-kit v2: A software package for deep potential models
dc.date.accessioned | 2024-03-16T17:41:52Z | |
dc.date.available | 2024-03-16T17:41:52Z | |
dc.date.created | 2023-09-26T09:43:03Z | |
dc.date.issued | 2023 | |
dc.identifier.citation | Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li’ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E. A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han . DeePMD-kit v2: A software package for deep potential models. Journal of Chemical Physics. 2023, 159(5) | |
dc.identifier.uri | http://hdl.handle.net/10852/109671 | |
dc.description.abstract | DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments. | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | DeePMD-kit v2: A software package for deep potential models | |
dc.title.alternative | ENEngelskEnglishDeePMD-kit v2: A software package for deep potential models | |
dc.type | Journal article | |
dc.creator.author | Zeng, Jinzhe | |
dc.creator.author | Zhang, Duo | |
dc.creator.author | Lu, Denghui | |
dc.creator.author | Mo, Pinghui | |
dc.creator.author | Li, Zeyu | |
dc.creator.author | Chen, Yixiao | |
dc.creator.author | Rynik, Marián | |
dc.creator.author | Huang, Li’ang | |
dc.creator.author | Li, Ziyao | |
dc.creator.author | Shi, Shaochen | |
dc.creator.author | Wang, Yingze | |
dc.creator.author | Ye, Haotian | |
dc.creator.author | Tuo, Ping | |
dc.creator.author | Yang, Jiabin | |
dc.creator.author | Ding, Ye | |
dc.creator.author | Li, Yifan | |
dc.creator.author | Tisi, Davide | |
dc.creator.author | Zeng, Qiyu | |
dc.creator.author | Bao, Han | |
dc.creator.author | Xia, Yu | |
dc.creator.author | Huang, Jiameng | |
dc.creator.author | Muraoka, Koki | |
dc.creator.author | Wang, Yibo | |
dc.creator.author | Chang, Junhan | |
dc.creator.author | Yuan, Fengbo | |
dc.creator.author | Bore, Sigbjørn Løland | |
dc.creator.author | Cai, Chun | |
dc.creator.author | Lin, Yinnian | |
dc.creator.author | Wang, Bo | |
dc.creator.author | Xu, Jiayan | |
dc.creator.author | Zhu, Jia-Xin | |
dc.creator.author | Luo, Chenxing | |
dc.creator.author | Zhang, Yuzhi | |
dc.creator.author | Goodall, Rhys E. A. | |
dc.creator.author | Liang, Wenshuo | |
dc.creator.author | Singh, Anurag Kumar | |
dc.creator.author | Yao, Sikai | |
dc.creator.author | Zhang, Jingchao | |
dc.creator.author | Wentzcovitch, Renata | |
dc.creator.author | Han, Jiequn | |
dc.creator.author | Liu, Jie | |
dc.creator.author | Jia, Weile | |
dc.creator.author | York, Darrin M. | |
dc.creator.author | Weinan, E. | |
dc.creator.author | Car, Roberto | |
dc.creator.author | Zhang, Linfeng | |
dc.creator.author | Wang, Han | |
cristin.unitcode | 185,15,12,70 | |
cristin.unitname | Hylleraas-senteret | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 2178822 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Physics&rft.volume=159&rft.spage=&rft.date=2023 | |
dc.identifier.jtitle | Journal of Chemical Physics | |
dc.identifier.volume | 159 | |
dc.identifier.issue | 5 | |
dc.identifier.pagecount | 0 | |
dc.identifier.doi | https://doi.org/10.1063/5.0155600 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0021-9606 | |
dc.type.version | PublishedVersion | |
cristin.articleid | 054801 | |
dc.relation.project | NFR/262695 |
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