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ZENODO
Dataset . 2023
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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Data and code for "Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering"

Authors: Eriksson, Fredrik; Fransson, Erik; Linderälv, Christopher; Fan, Zheyong; Erhart, Paul;

Data and code for "Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering"

Abstract

This record contains neuroevolution potential (NEP) models for C, BN, and MoS2 that have been constructed to model the potential energy surfaces of these materials in the presence of interlayer rotations. It also contains databases with the results from density functional theory calculations that were used for constructing the NEP models. Databases The *.db files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access. Models The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD. Primitive structures Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP models included here. The demo-for-using-structures-and-models.py script illustrates how to access the structures and models.

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Keywords

van der Waals materials, neuroevolution potential, GPUMD, density functional theory

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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