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.
The code and data are both on GitHub. The paper has been published in Wellcome Open Research and has been replicated by multiple other authors.
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.
Systematically improvable machine learning potentials could have a significant impact on the range of properties that can be modelled, but the toolchain associated with using them presents a barrier to entry for new users. Attempting to reproduce some of our results will help us improve the accessibility of the approach.
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 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.
It uses the drake R package that should make reproducibility of R projects much easier (just run make.R and you're done). However, it does depend on very specific package versions, which are provided by the accompanying docker image.