Papers



Submit a Paper!

Browse ReproHack papers

  • Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes

    Authors: Andrij Vasylenko, Jamie Wynn, Paulo Medeiros, Andrew J Morris, Jeremy Sloan, David Quigley
    DOI: 10.1103/PhysRevB.95.121408
    Submitted by dquigley      
      Mean reproducibility score:   5.0/10   |   Number of reviews:   2
    Why should we attempt to reproduce this paper?

    DFT calculations are in principle reproducible between different codes, but differences can arise due to poor choice of convergence tolerances, inappropriate use of pseudopotentials and other numerical considerations. An independent validation of the key quantities needed to compute electrical conductivity would be valuable. In this case we have published our input files for calculating the four quantities needed to parametrise the transport simulations from which we compute the electrical conductivity. These are specifically electronic band structure, phonon dispersions, electron-phonon coupling constants and third derivatives of the force constants. Each in turn in more sensitive to convergence tolerances than the last, and it is the final quantity on which the conclusions of the paper critically depend. Reference output data is provided for comparison at the data URL below. We note that the pristine CNT results (dark red line) in figure 3 are an independent reproduction of earlier work and so we are confident the Boltzmann transport simulations are reproducible. The calculated inputs to these from DFT (in the case of Be encapsulation) have not been independently reproduced to our knowledge.

  • New Insight into the Stability of CaCO3 Surfaces and Nanoparticles via Molecular Simulation

    Authors: A. Matthew Bano, P. Mark Rodger, and David Quigley
    DOI: 10.1021/la501409j
    Submitted by dquigley      

    Why should we attempt to reproduce this paper?

    The negative surface enthalpies in figure 5 are surprising. At least one group has attempted to reproduce these using a different code and obtained positive enthalpies. This was attributed to the inability of that code to independently relax the three simulation cell vectors resulting in an unphysical water density. This demonstrates how sensitive these results can be to the particular implementation of simulation algorithms in different codes. Similarly the force field used is now very popular. Its functional form and full set of parameters can be found in the literature. However differences in how different simulation codes implement truncation, electrostatics etc can lead to significant difference in results such as these. It would be a valuable exercise to establish if exactly the same force field as that used here can be reproduced from only its specification in the literature. The interfacial energies of interest should be reproducible with simulations on modest numbers of processors (a few dozen) with run times for each being 1-2 days. Each surface is an independent calculation and so these can be run concurrently during the ReproHack.

  • Thermodynamics of stacking disorder in ice nuclei

    Authors: David Quigley
    DOI: 10.1063/1.4896376
    Submitted by dquigley      
      Mean reproducibility score:   3.0/10   |   Number of reviews:   1
    Why should we attempt to reproduce this paper?

    The results of this paper have been used in multiple subsequent studies as a benchmark against which other methods of performing the same calculation have been tested. Other groups have challenged the results as suffering from finite size effects, in particular the calculations on mixtures of cubic and hexagonal ice. Should there be time during in the event, participants could check this by performing calculations on larger unit cells. Each individual calculation should converge adequately within 96 hours making it amenable to a HPC ReproHack. Given modern HPC hardware many such calculations could be run concurrently on a single HPC node.

  • PlanGAN: Model-based Planning With Sparse Rewards and Multiple Goals

    Authors: Henry Charlesworth and Giovanni Montana
    Submitted by gmontana74      
      Mean reproducibility score:   10.0/10   |   Number of reviews:   1
    Why should we attempt to reproduce this paper?

    This paper proposes a probabilistic planner that can solve goal-conditional tasks such as complex continuous control problems. The approach reaches state-of-the-art performance when compared to current deep reinforcement learning algorithms. However, the method relies on an ensemble of deep generative models and is computationally intensive. It would be interesting to reproduce the results presented in this paper on their robotic manipulation and navigation problems as these are very challenging problems that current reinforcement learning methods cannot easily solve (and when they do, they require a significantly larger number of experiences). Can the results be reproduced out-of-the-box with the provided code?

  • Analytical solutions for the isobaric evaporation of pure cryogens in storage tanks

    Authors: Felipe Huerta, Velisa Vesovic,
    DOI: 10.1016/j.ijheatmasstransfer.2019.118536
    Submitted by hub-admin    

    Why should we attempt to reproduce this paper?

    1. Because it contains customized numerical methods to implement analytical solutions for an engineering problem relevant to cryogenic storage. This will become increasingly relevant in the future with the increase in the use of liquid hydrogen and LNG as fuel. 2. The storage tank is implemented as a Class and there is an opportunity to understand the object oriented programming mindset of the authors. 3. In the provided Jupyter Notebook, thermodynamic data for nitrogen and methane are provided which enable the users the quick implementation. 4. To reproduce some of the figures and results, the storage tanks need to be modified with inputs available in the paper.

    Tags: Python Matlab
  • Good Me Bad Me: Prioritization of the Good-Self During Perceptual Decision-Making

    Authors: Hu, C.-P., Lan, Y., Macrae, C. N., & Sui, J.
    DOI: 10.1525/collabra.301
    Submitted by hub-admin    
      Mean reproducibility score:   7.0/10   |   Number of reviews:   1
    Why should we attempt to reproduce this paper?

    It'll a great helpful to independently check the scientific record I've published, so that errors, if there are any, could be corrected. Also, I will learn how to share the data in a more accessible to other if you could give me feedback.

    Tags: Python R Matlab
  • Cell Contractility Facilitates Alignment of Cells and Tissues to Static Uniaxial Stretch

    Authors: Rens, E. G., & Merks, R. M. H.
    Submitted by hub-admin    
      Mean reproducibility score:   1.0/10   |   Number of reviews:   2
    Why should we attempt to reproduce this paper?

    This paper shows a fun and interesting simulation result. I find it (of course) very important that our results are reproducible. In this paper, however, we did not include the exact code for these specific simulations, but the results should be reproducible using the code of our previous paper in PLOS Computational Biology (Van Oers, Rens et al. https://doi.org/10.1371/journal.pcbi.1003774). I am genuinely curious to see if there is sufficient information for the Biophys J paper or if we should have done better. Other people have already successfully built upon the 2014 (PLOS) paper using our code; see e.g., https://journals.aps.org/pre/abstract/10.1103/PhysRevE.97.012408 and https://doi.org/10.1101/701037).

    Tags: C Matlab

Search for papers

Filter by tags

Python R GDAL GEOS GIS Shiny PROJ Galaxies Astronomy HPC Databases Binder Social Science Stata make Computer Science Jupyter Notebook tidyverse emacs literate earth sciences clumped isotopes org-mode geology eyetracking LaTeX Git ArcGIS Docker Drake SVN knitr C Matlab Mathematica Meta-analysis swig miniconda tensorflow keras Pandas SQL neuroscience robotics deep learning planner reiforcement learning Plasma physics Hybrid-PIC EPOCH Laser Gamma-ray X-ray radiation Petawatt Fortran plasma PIC physics Monte Carlo Atomistic Simulation LAMMPS Electron Transport DFT descriptors interatomic potentials machine learning Molecular Dynamics Python scripting AIRSS structure prediction density functional theory high-throughput machine-learning RNA bioinformatics CFD Fluid Dynamics OpenFOAM C++ DNS Mathematics Droplets Basilisk Particle-In-Cell psychology Stan Finance SAS Replication crisis Economics Malaria consumer behavior number estimation mental arithmetic psychophysics Archaeology Precipitation Epidemiology Parkrun Health Health Economics HTA plumber science of science Zipf networks city size distribution urbanism literature review Preference Visual Questionnaire Mann-Whitney Correlation Conceptual replication Cognitive psychology Multinomial processing tree (MPT) modeling #urbanism #R k-means cluster analysis city-regions Urban Knowledge Systems Topic modelling Planning Support Systems All tags Clear tags

Key

  Associated with an event
  Available for general review
  Public reviews welcome