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Impact of training and validation data on the performance of neural network potentials: A case study on carbon using the CA-9 dataset
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.ORCID iD: 0000-0003-1542-6170
Institute of Physics, Faculty of Natural Sciences, Chemnitz University of Technology, Chemnitz 09126, Germany.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-6346-8087
Luleå University of Technology, Department of Computer Science, Electrical and Space Engineering, Embedded Internet Systems Lab.ORCID iD: 0000-0001-5662-825X
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2021 (English)In: Carbon Trends, ISSN 2667-0569, Vol. 3, article id 100027Article in journal (Refereed) Published
Abstract [en]

The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can significantly reduce computational costs while maintaining accuracy close to that of ab initio methods. To achieve this, ML-IAPs are trained on large datasets of images, which are atomistic configurations labeled with data from ab initio calculations. Focusing on carbon, we use deep learning to train neural network potentials (NNPs), a form of ML-IAP, based on the state-of-the-art end-to-end NNP architecture SchNet and investigate how the choice of training and validation data affects the performance of the NNPs. Training is performed on the CA-9 dataset, a 9-carbon allotrope dataset constructed using data obtained via ab initio molecular dynamics (AIMD). Our results show that image generation with AIMD causes a high degree of similarity between the generated images, which has a detrimental effect on the performance of the NNPs. But by carefully choosing which images from the dataset are included in the training and validation data, this effect can be mitigated. We conclude by benchmarking our trained NNPs in applications such as relaxation and phonon calculation, where we can reproduce ab initio results with high accuracy.

Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 3, article id 100027
Keywords [en]
CA-9, Dataset, Machine learning, Interatomic potential, Carbon, Neural network potential
National Category
Computer Sciences Condensed Matter Physics
Research subject
Applied Physics; Cyber-Physical Systems
Identifiers
URN: urn:nbn:se:ltu:diva-86907DOI: 10.1016/j.cartre.2021.100027ISI: 001022713000006Scopus ID: 2-s2.0-85107384939OAI: oai:DiVA.org:ltu-86907DiVA, id: diva2:1588882
Funder
The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)Swedish Research Council, 2018-05973Knut and Alice Wallenberg FoundationThe Kempe FoundationsNorrbotten County CouncilInterreg Nord
Note

Godkänd;2021;Nivå 0;2021-09-01 (alebob);

Forskningsfinansiär: JSPS

Available from: 2021-08-30 Created: 2021-08-30 Last updated: 2024-11-20Bibliographically approved

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Hedman, DanielJohansson, GustavSandin, FredrikLarsson, J. Andreas

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