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 direct numerical simulations (DNS) for this paper were conducted using Basilisk (http://basilisk.fr/). As Basilisk is a free software program written in C, it can be readily installed on any Linux machine, and it should be straightforward to then run the driver code to re-produce the DNS from this paper. Given this, the numerical solutions presented in this paper are a result of many high-fidelity simulations, which each took approximately 24 CPU hours running between 4 to 8 cores. Hence the difficulty in reproducing the results should mainly be in the amount of computational resources it would take, so HPC resources will be required. The DNS in this paper were used to validate the presented analytical solutions, as well as extend the results to a longer timescale. Reproducing these numerical results will build confidence in these results, ensuring that they are independent of the system architecture they were produced on.
The method is trained on the data that were available, but it is meant to be re-trainable as soon as new data are published. It would be great to be really sure that even someone else will be able to do it. In case we receive any feedback, we would be really happy to improve our Github repository so as to make the reproduction easier!
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.