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 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.
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.
Paper and codes+data have been published 4 years ago, will they still work? I always try to release data and codes to reproduce my papers, but I seldom receive feedback. It would be useful to have comments from a reproducers' team, in order to improve sharing for future research (I switched from MATLAB to Python already).
We propose a simple method to retrieve optical constants from single optical transmittance measurements, in particular in the fundamental absorption region. The construction of needed envelopes is arbitrary and will depend on the user. However, the method should still be robust and deliver similar results.