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  • Accelerating the prediction of large carbon clusters via structure search: Evaluation of machine-learning and classical potentials

    Authors: Bora Karasulu, Jean-Marc Leyssale, Patrick Rowe, Cedric Weber, Carla de Tomas
    DOI: 10.1016/j.carbon.2022.01.031
    Submitted by bkarasulu    
    Number of reviews:   1
    Why should we attempt to reproduce this paper?

    This paper presents a fine example of high-throughput computational materials screening studies, mainly focusing on the carbon nanoclusters of different sizes. In the paper, a set of diverse empirical and machine-learned interatomic potentials, which are commonly used to simulate carbonaceous materials, is benchmarked against the higher-level density functional theory (DFT) data, using a range of diverse structural features as the comparison criteria. Trying to reproduce the data presented here (even if you only consider a subset of the interaction potentials) will help you devise an understanding as to how you could approach a high-throughput structure prediction problem. Even though we concentrate here on isolated/finite nanoclusters, AIRSS (and other similar approaches like USPEX, CALYPSO, GMIN, etc.,) can also be used to predict crystal structures of different class of materials with applications in energy storage, catalysis, hydrogen storage, and so on.

  • REMoDNaV: robust eye-movement classification for dynamic stimulation

    Authors: Asim H. Dar, Adina S. Wagner, Michael Hanke
    DOI: https://doi.org/10.3758/s13428-020-01428-x
    Submitted by adswa    
      Mean reproducibility score:   7.6/10   |   Number of reviews:   5
    Why should we attempt to reproduce this paper?

    In theory, reproducing this paper should only require a clone of a public Git repository, and the execution of a Makefile (detailed in the README of the paper repository at https://github.com/psychoinformatics-de/paper-remodnav). We've set up our paper to be dynamically generated, retrieving and installing the relevant data and software automatically, and we've even created a tutorial about it, so that others can reuse the same setup for their work. Nevertheless, we've for example never tried it out across different operating systems - who knows whether it works on Windows? We'd love to share the tips and tricks we found to work, and even more love feedback on how to improve this further.

  • model4you: An R Package for Personalised Treatment Effect Estimation

    Authors: Seibold, H., Zeileis, A. and Hothorn, T., 2019
    DOI: 10.5334/jors.219
    Submitted by hub-admin    
      Mean reproducibility score:   9.0/10   |   Number of reviews:   1
    Why should we attempt to reproduce this paper?

    I guess it could be a cool learning experience. The paper is written with knitr, uses a seed, is part of the R package it describes, was openly written using version control (SVN, R-Forge) and is available in an open access journal (@up_jors).

    Tags: R LaTeX SVN knitr
  • Population structure and phenotypic variation of Sclerotinia sclerotiorum from dry bean (Phaseolus vulgaris) in the United States

    Authors: Kamvar ZN, Amaradasa BS, Jhala R, McCoy S, Steadman JR, Everhart SE
    DOI: 10.7717/peerj.4152
    Submitted by hub-admin    
      Mean reproducibility score:   6.0/10   |   Number of reviews:   1
    Why should we attempt to reproduce this paper?

    This paper is reproduced weekly in a docker container on continuous integration, but it is also set up to work via local installs as well. It would be interesting to see if it's reproducible with a human operator who knows nothing of the project or toolchain.

    Tags: R make Docker
  • Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

    Authors: "McCluskey, Andrew R. and Sanchez-Fernandez, Adrian and Edler, Karen J. and Parker, Stephen C. and Jackson, Andrew J. and Campbell, Richard A. and Arnold, Thomas
    DOI: DOI https://doi.org/10.1039/C9CP00203K
    Submitted by hub-admin    
      Mean reproducibility score:   8.5/10   |   Number of reviews:   2
    Why should we attempt to reproduce this paper?

    I believe this represents the only example of a reproducible paper from scattering data collected at Diamond Light Source (UK) and the Institute Laue-Langevin (France)

    Tags: Python make

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