This article used an open-source python repository for its analysis. It is well-suited for reproduction as more literature evolves on the intersection of urban planning and climate change. The adapted code is published alongside the article.
This article was meant to be entirely reproducible, with the data and code published alongside the article. It is however not embedded within a container (e.g. Docker). Will it past the reproducibility test tomorrow? next year? I'm curious.
This papers represents an important milestone in meta-science, as it is one of the first large-scale replication projects outside the social sciences.
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.
Popular descriptors for machine learning potentials such as the Behler-Parinello atom centred symmetry functions (ACSF) or the Smooth Overlap of Interatomic Potentials (SOAP) are widely used but so far not much attention has been paid to optimising how many descriptor components need to be included to give good results.
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.
Even though the approach in the paper focuses on a specific measurement (clumped isotopes) and how to optimize which and how many standards we use, I hope that the problem is general enough that insight can translate to any kind of measurement that relies on machine calibration. I've committed to writing a literate program (plain text interspersed with code chunks) to explain what is going on and to make the simulations one step at a time. I really hope that this is understandable to future collaborators and scientists in my field, but I have not had any code review internally and I also didn't receive any feedback on it from the reviewers. I would love to see if what in my mind represents "reproducible code" is actually reproducible, and to learn what I can improve for future projects!
Metadata annotation is key to reproducibility in sequencing experiments. Reproducing this research using the scripts provided will also show the current level of annotation in years since 2015 when the paper was published.
The results of the individual studies (4) could be interpreted in support for the hypothesis, but the meta-analysis suggested that implicit identification was not a useful predictor overall. This conclusion is an important goalpost for future work.